RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200158
RefMet name	Antipyrine
Systematic name	1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Synonyms	PubChem Synonyms
Exact mass	188.094963 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C11H12N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43561 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	VEQOALNAAJBPNY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(=O)n(c2ccccc2)n1C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azoles
Sub Class	Pyrazoles
Distribution of Antipyrine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Antipyrine
External Links
Pubchem CID	2206
ChEBI ID	31225
KEGG ID	C13244
HMDB ID	HMDB0015503
Chemspider ID	2121
EPA CompTox	DTXCID401117
Spectral data for Antipyrine standards
MassBank(EU)	View MS spectra