Metabolomics Structure Database

 
MW REGNO: 42717
Common Name:Pyrazinamide
Systematic Name:pyrazine-2-carboxamide
RefMet Name:Pyrazinamide
Synonyms: [PubChem Synonyms]
Exact Mass:
123.0433 (neutral)    Calculate m/z:
Formula:C5H5N3O
InChIKey:IPEHBUMCGVEMRF-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazines [C0001346]
ClassyFire subclass:Pyrazines [C0000067]
ClassyFire direct parent:Pyrazinecarboxamides [C0002085]
Massbank MS spectra:View MS spectra
SMILES:c1cnc(cn1)C(=O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:1046
CHEBI ID:45285
HMDB ID:HMDB0014483
KEGG ID:C01956
Chemspider ID:1017
MetaCyc ID:PYRAZINAMIDE
EPA CompTox DB:DTXCID801215
Plant Metabolite Hub(Pmhub):MS000000895

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 103.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 68.87 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: -0.42  
Molar Refractivity: 30.55  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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