[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanol

• ChemBase ID: 311276
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)CO)c1ccccc1
• Canonical SMILES: OCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C16H13ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2
• InChIKey: RGRYFKFGOCASDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanol
• Synonyms: [3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanol

Database IDs

• CAS Number: 36640-39-8
• MDL Number: MFCD01909761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9288077
• LogD (pH = 7.4): 3.9288347
• Log P: 3.928835
• Molar Refractivity: 80.8046 cm^3
• Polarizability: 32.704666 Å^3
• Polar Surface Area: 38.05 Å^2