1-(3-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 60968
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(cn(nc1C)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: DPLBGBYVVKEXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methyl-1-phenylpyrazol-4-yl)ethanone
• Synonyms: 1-(3-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD19103576
• PubChem SID: 162026709
• PubChem CID: 13620272

CALCULATED PROPERTIES

• Acid pKa: 15.140257
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7480035
• LogD (pH = 7.4): 1.748081
• Log P: 1.748082
• Molar Refractivity: 59.414 cm^3
• Polarizability: 22.916363 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false