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

• ChemBase ID: 306588
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(=O)C
• InChI: InChI=1S/C12H12N2O2/c1-9(15)10-7-13-14(8-10)11-3-5-12(16-2)6-4-11/h3-8H,1-2H3
• InChIKey: PGMYSSDXHWIJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015846-09-9
• MDL Number: MFCD09055193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4590325
• LogD (pH = 7.4): 1.4590405
• Log P: 1.4590405
• Molar Refractivity: 61.2857 cm^3
• Polarizability: 23.658037 Å^3
• Polar Surface Area: 44.12 Å^2