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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 14:40:19 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide

Description

(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s-endo)-5-(4-chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-n-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1h-pyrazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308302116502D          

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M  END

HMDB0242368
     RDKit          3D
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-tri...
 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308302116502D          

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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242368

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CN2N=C(C=C2C2=CC(C)=C(Cl)C=C2)C(=O)NC2C3(C)CCC(C3)C2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)

> <INCHI_KEY>
SUGVYNSRNKFXQM-UHFFFAOYSA-N

> <FORMULA>
C29H34ClN3O

> <MOLECULAR_WEIGHT>
476.06

> <EXACT_MASS>
475.2390404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72055989751542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.447802030333333

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.337846186938993

> <JCHEM_PKA_STRONGEST_BASIC>
0.3998102997936458

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
149.97699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242368
     RDKit          3D
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-tri...
 68 72  0  0  0  0  0  0  0  0999 V2000
    5.2994    4.3264   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.0698    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.8877    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.7063    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    0.6998    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.5288    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.0145    0.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -0.5886    0.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.1282   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.8846   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.4492   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0046    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.2645   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -0.0498    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.3011    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    0.1494    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    1.6645    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    2.1949    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.2111    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    1.7732   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    2.4846   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    2.0617   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -1.9530   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.8628   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -2.6043   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.6814   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.3756   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -4.0188   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -4.8999   -2.6469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -3.9683   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -4.7020   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -3.2828   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.9292    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    3.1010    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    4.5279   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    4.2391    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    5.1448    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    1.8137    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1857    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.2955    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.1957    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.4636    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -0.3020   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.7812    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -2.0534    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -1.2352    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -0.2761    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -0.3320   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    1.9924    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    1.9556   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    3.2226    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.2523    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    1.3567    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    3.5278   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.9974   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.5349    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    2.2560   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    1.2115   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    2.9990   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.5648   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -2.2106    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -3.3857   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -5.6832   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -4.8821   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -4.0845   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.2717   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.9624    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    4.0562    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 24  7  1  0
 32 25  1  0
 20 13  1  0
 19 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0      -8.837  -1.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.210   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.115   1.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.489   2.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.957   3.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.052   1.796   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.679   0.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.331   4.448   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.799   4.609   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.029   5.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.523   5.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.362   4.091   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.769   3.465   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.028   3.321   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.305   4.091   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.028   1.781   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.305   1.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.305  -0.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.639  -1.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.973  -0.529   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.973   1.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.639   1.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.254   0.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.639   3.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.234  -0.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.511  -1.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.656   7.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.187   7.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.814   8.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.909  10.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.377  10.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.751   8.596   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      -6.535  11.571   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0      -8.345   9.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25   26                                             
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22   19                                                       
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27   10   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0242368
HETATM    1  C1  UNL     1       5.299   4.326  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.611   3.070   0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.294   1.888   0.416  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.678   0.706   0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.382   0.700   1.232  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.690  -0.529   1.647  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.723  -1.015   0.680  1.00  0.00           N  
HETATM    8  N2  UNL     1       0.440  -0.589   0.675  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.265  -1.128  -0.300  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.673  -0.885  -0.583  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.250  -1.449  -1.555  1.00  0.00           O  
HETATM   12  N3  UNL     1      -2.445  -0.005   0.221  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.836   0.264  -0.026  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.624  -0.050   1.202  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.306  -1.301   1.887  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.090   0.149   0.878  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.293   1.665   0.794  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.897   2.195   0.980  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.373   1.211   2.044  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.076   1.773  -0.208  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.766   2.485  -0.295  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.874   2.062  -1.452  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.592  -1.953  -0.976  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.850  -1.863  -0.333  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.015  -2.604  -0.823  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.231  -2.681  -0.216  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.323  -3.376  -0.747  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.169  -4.019  -1.948  1.00  0.00           C  
HETATM   29 CL1  UNL     1       6.522  -4.900  -2.647  1.00  0.00          CL  
HETATM   30  C25 UNL     1       3.961  -3.968  -2.593  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.865  -4.702  -3.878  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.916  -3.283  -2.049  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.694   1.929   1.238  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.291   3.101   0.845  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.063   4.528  -1.053  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.404   4.239   0.183  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.940   5.145   0.654  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.334   1.814   0.098  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.315  -0.186   0.781  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.292  -1.296   2.099  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.985  -0.196   2.535  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.956   0.464   1.032  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.173  -0.302  -0.925  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.213  -1.781   2.345  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.946  -2.053   1.128  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.488  -1.235   2.646  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.672  -0.276   1.722  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.398  -0.332  -0.065  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.908   1.992   1.663  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.769   1.956  -0.147  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.813   3.223   1.273  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.042   1.252   2.900  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.317   1.357   2.261  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.959   3.528  -0.675  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.156   1.997  -1.092  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.235   2.535   0.683  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.132   2.256  -2.277  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.496   1.212  -1.759  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.469   2.999  -1.314  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.360  -2.565  -1.838  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.373  -2.211   0.720  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.247  -3.386  -0.204  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.426  -5.683  -3.776  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.799  -4.882  -4.162  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.356  -4.085  -4.656  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.997  -3.272  -2.598  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.682   1.962   1.554  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.792   4.056   0.838  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5    5   39
CONECT    5    6   33
CONECT    6    7   40   41
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   42
CONECT   13   14   20   43
CONECT   14   15   16   19
CONECT   15   44   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   20   51
CONECT   19   52   53
CONECT   20   21   22
CONECT   21   54   55   56
CONECT   22   57   58   59
CONECT   23   24   24   60
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   61
CONECT   27   28   28   62
CONECT   28   29   30
CONECT   30   31   32   32
CONECT   31   63   64   65
CONECT   32   66
CONECT   33   34   34   67
CONECT   34   68
END

HMDB0242368
     RDKit          3D
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-tri...
 68 72  0  0  0  0  0  0  0  0999 V2000
    5.2994    4.3264   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.0698    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.8877    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.7063    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    0.6998    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.5288    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.0145    0.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -0.5886    0.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.1282   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.8846   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.4492   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0046    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.2645   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -0.0498    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.3011    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    0.1494    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    1.6645    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    2.1949    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.2111    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    1.7732   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    2.4846   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    2.0617   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -1.9530   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.8628   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -2.6043   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.6814   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.3756   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -4.0188   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -4.8999   -2.6469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -3.9683   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -4.7020   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -3.2828   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.9292    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    3.1010    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    4.5279   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    4.2391    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    5.1448    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    1.8137    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1857    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.2955    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.1957    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.4636    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -0.3020   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.7812    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -2.0534    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -1.2352    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -0.2761    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -0.3320   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    1.9924    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    1.9556   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    3.2226    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.2523    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    1.3567    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    3.5278   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.9974   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.5349    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    2.2560   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    1.2115   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    2.9990   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.5648   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -2.2106    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -3.3857   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -5.6832   -3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -4.8821   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -4.0845   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.2717   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.9624    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    4.0562    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
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 25 26  2  0
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 27 28  2  0
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  5 33  1  0
 33 34  2  0
 34  2  1  0
 24  7  1  0
 32 25  1  0
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 19 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
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 34 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄ClN₃O

Average Molecular Weight

476.06

Monoisotopic Molecular Weight

475.2390404

IUPAC Name

5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}-1H-pyrazole-3-carboxamide

Traditional Name

5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}pyrazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=CC=C(CN2N=C(C=C2C2=CC(C)=C(Cl)C=C2)C(=O)NC2C3(C)CCC(C3)C2(C)C)C=C1

InChI Identifier

InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)

InChI Key

SUGVYNSRNKFXQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Aromatic monoterpenoid
Norbornane monoterpenoid
Bicyclic monoterpenoid
Fenchane monoterpenoid
Monoterpenoid
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Toluene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7	ALOGPS
logP	7.45	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.98 m³·mol⁻¹	ChemAxon
Polarizability	54.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.23	30932474
DeepCCS	[M-H]-	209.835	30932474
DeepCCS	[M-2H]-	242.718	30932474
DeepCCS	[M+Na]+	218.143	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.14 minutes	32390414
Predicted by Siyang on May 30, 2022	24.8064 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3571.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	669.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	303.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	308.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1067.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1100.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2191.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	866.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2250.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	625.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	587.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	388.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide	CC1=CC=C(CN2N=C(C=C2C2=CC(C)=C(Cl)C=C2)C(=O)NC2C3(C)CCC(C3)C2(C)C)C=C1	4496.5	Standard polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide	CC1=CC=C(CN2N=C(C=C2C2=CC(C)=C(Cl)C=C2)C(=O)NC2C3(C)CCC(C3)C2(C)C)C=C1	3739.4	Standard non polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide	CC1=CC=C(CN2N=C(C=C2C2=CC(C)=C(Cl)C=C2)C(=O)NC2C3(C)CCC(C3)C2(C)C)C=C1	3824.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	3705.9	Semi standard non polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	3593.7	Standard non polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	4147.8	Standard polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C(C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	3906.9	Semi standard non polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C(C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	3844.4	Standard non polar	33892256
(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide,1TBDMS,isomer #1	CC1=CC=C(CN2N=C(C(=O)N(C3C4(C)CCC(C4)C3(C)C)[Si](C)(C)C(C)(C)C)C=C2C2=CC=C(Cl)C(C)=C2)C=C1	4232.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-4911300000-00b19cb6656c4cc4f9d6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 10V, Positive-QTOF	splash10-004i-0000900000-a6d9d0662c9d6632d23f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 20V, Positive-QTOF	splash10-004j-1122900000-b783c228f06a756efb5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 40V, Positive-QTOF	splash10-056u-5721900000-cc4b434af7eec2e5084f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 10V, Negative-QTOF	splash10-00di-0011900000-132a953d07b1ad84338b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 20V, Negative-QTOF	splash10-006x-2954200000-5b90edbce84cb4e0da2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide 40V, Negative-QTOF	splash10-001l-9610000000-1b13592e9c155e5ed201	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20100129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44208932

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide (HMDB0242368)

MOL for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

3D MOL for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

3D SDF for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

3D-SDF for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

PDB for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

3D PDB for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

SMILES for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

INCHI for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

Structure for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

3D Structure for HMDB0242368 ((1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra