1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 306585
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(ncc(c1)C(=O)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)C(=O)C
• InChI: InChI=1S/C12H12N2O/c1-9-4-3-5-12(6-9)14-8-11(7-13-14)10(2)15/h3-8H,1-2H3
• InChIKey: MIJZNNXCFVFLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-methylphenyl)pyrazol-4-yl]ethanone
• Synonyms: 1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]ethanone

Database IDs

• CAS Number: 1015846-08-8
• MDL Number: MFCD09055192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1301253
• LogD (pH = 7.4): 2.1301332
• Log P: 2.1301332
• Molar Refractivity: 59.8637 cm^3
• Polarizability: 22.91854 Å^3
• Polar Surface Area: 34.89 Å^2