CAS 37703-59-6 Stk074598 (HCID 495593)

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Basic information

CAS: 37703-59-6
Standard SMILES: CC(=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: QBZXQDLRICAIMA-UHFFFAOYSA-N
Molecular formula: C12H12N2O2
Average molar mass: 216.24 g/mol
Monoisotopic mass: 216.08987762

Names & identifiers

Preferred name: Stk074598
IUPAC: 4-acetyl-5-methyl-2-phenyl-1H-pyrazol-3-one
English name: 1-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
Molecular formula: C12H12N2O2
Molecular weight: 216.24

Names & synonyms

37703-59-6STK074598DTXSID50333259RefChem:382095DTXCID602843491-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)ethanone1-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-oneMFCD00448466Ethanone, 1-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-4-acetyl-5-methyl-2-phenyl-1H-pyrazol-3-one(4Z)-4-(1-hydroxyethylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-oneCBMicro_028287

Show more names

Cambridge id 5682518SCHEMBL5367920SCHEMBL9779069SCHEMBL141944514-acetyl-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-oneQBZXQDLRICAIMA-UHFFFAOYSA-NALBB-032364STK273104

Database identifiers

CAS: 37703-59-6
PubChem CID: 495593
DTXSID: DTXSID50333259
Nikkaji: J1.078.493J、J615.281C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 354

Physicochemical properties

Boiling point: 359.5 · 359.5±37.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
form: solid
pka: 9.07 · 9.07±0.33(Predicted)
InChI: 1S/C12H12N2O2/c1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10/h3-7,16H,1-2H3
InChIKey: LRVOFDVMZZYXLR-UHFFFAOYSA-N
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P391-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Aquatic Chronic 1