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

• ChemBase ID: 306589
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(ncc(c1)C(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(=O)C
• InChI: InChI=1S/C12H12N2O2/c1-9(15)10-7-13-14(8-10)11-4-3-5-12(6-11)16-2/h3-8H,1-2H3
• InChIKey: ZEVZEQYTJIGCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015846-11-3
• MDL Number: MFCD09055194

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: 23.661802 Å^3
• Polar Surface Area: 44.12 Å^2