Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50831
Common Name:	1H-pyrazole
Systematic Name:	1H-pyrazole
RefMet Name:	1H-pyrazole
Synonyms:	1H-Pyrazol; Hpz; pyrazole [PubChem Synonyms]
Exact Mass:	68.0374 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H4N2
InChIKey:	WTKZEGDFNFYCGP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Pyrazoles [C0000087]
ClassyFire direct parent:	Pyrazoles [C0000087]
Massbank MS spectra:	View MS spectra
SMILES:	c1c[nH]nc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1048
CHEBI ID:	17241
HMDB ID:	HMDB0256947
MetaCyc ID:	PYRAZOLE
Plant Metabolite Hub(Pmhub):	MS000007791

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	53.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	28.68 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	0.25
Molar Refractivity:	18.52
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