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Showing metabocard for 3-Methylpyrrolo[1,2-a]pyrazine (HMDB0033172)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:10 UTC
Update Date2023-02-21 17:23:11 UTC
HMDB IDHMDB0033172
Secondary Accession Numbers
  • HMDB33172
Metabolite Identification
Common Name3-Methylpyrrolo[1,2-a]pyrazine
Description3-Methylpyrrolo[1,2-a]pyrazine belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers. Based on a literature review a significant number of articles have been published on 3-Methylpyrrolo[1,2-a]pyrazine.
Structure
Data?1677000191
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

HMDB0033172
     RDKit          3D
3-Methylpyrrolo[1,2-a]pyrazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.0693   -0.1460   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.2628   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.4395    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    0.2926    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8444    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    0.3653    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.5215   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.5367   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.2172   -1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.0840   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.1970   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.8091    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.9922    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1108    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    1.5740    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.6041    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0824   -1.2217 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033172

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN2C=CC=C2N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3

> <INCHI_KEY>
HSNADAQXGQFCHK-UHFFFAOYSA-N

> <FORMULA>
C7H7N3

> <MOLECULAR_WEIGHT>
133.1506

> <EXACT_MASS>
133.063997239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.693382207436814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.08885035833333313

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44738912596897495

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
40.3912

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

HMDB0033172
     RDKit          3D
3-Methylpyrrolo[1,2-a]pyrazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.0693   -0.1460   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.2628   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.4395    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    0.2926    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8444    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    0.3653    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.5215   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.5367   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.2172   -1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.0840   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.1970   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.8091    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.9922    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1108    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    1.5740    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.6041    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0824   -1.2217 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6   10                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    9   10                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

COMPND    HMDB0033172
HETATM    1  C1  UNL     1      -3.069  -0.146  -0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.596  -0.263  -0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.703   0.440   0.496  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.645   0.293   0.327  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.709   0.844   0.941  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.883   0.365   0.400  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.525  -0.522  -0.591  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.128  -0.537  -0.603  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.250  -1.217  -1.362  1.00  0.00           N  
HETATM   10  N3  UNL     1      -1.058  -1.084  -1.208  1.00  0.00           N  
HETATM   11  H1  UNL     1      -3.523  -0.197  -1.176  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.375   0.809   0.318  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.505  -0.992   0.445  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.070   1.111   1.249  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.651   1.574   1.758  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.905   0.604   0.664  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.204  -1.082  -1.222  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    8
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10
END
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SMILES for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

CC1=CN2C=CC=C2N=N1
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INCHI for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H7N3
Average Molecular Weight133.1506
Monoisotopic Molecular Weight133.063997239
IUPAC Name3-methylpyrrolo[2,1-c][1,2,4]triazine
Traditional Name3-methylpyrrolo[2,1-c][1,2,4]triazine
CAS Registry Number64608-61-3
SMILES
CC1=CN2C=CC=C2N=N1
InChI Identifier
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
InChI KeyHSNADAQXGQFCHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolotriazines
Sub ClassNot Available
Direct ParentPyrrolotriazines
Alternative Parents
Substituents
  • Pyrrolotriazine
  • 1,2,4-triazine
  • Triazine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 - 81 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1445 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility38.8 g/LALOGPS
logP0.9ALOGPS
logP-0.089ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.32531661259
DarkChem[M-H]-123.49131661259
DeepCCS[M+H]+125.20330932474
DeepCCS[M-H]-121.66930932474
DeepCCS[M-2H]-159.00930932474
DeepCCS[M+Na]+134.04430932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-127.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 2.72 minutes32390414
Predicted by Siyang on May 30, 20228.9885 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid136.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid486.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid71.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid273.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid255.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)521.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid707.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid193.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate587.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA454.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water216.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11967.8Standard polar33892256
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11321.5Standard non polar33892256
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11430.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011181
KNApSAcK IDNot Available
Chemspider ID30776979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58661804
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .