(1,3-diphenyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 229999
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: n1n(cc(c1c1ccccc1)CO)c1ccccc1
• Canonical SMILES: OCc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-11,19H,12H2
• InChIKey: RTJRIXAAKFEPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-diphenyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1,3-diphenylpyrazol-4-yl)methanol
• Synonyms: (1,3-Diphenyl-1H-pyrazol-4-yl)-methanol

Database IDs

• CAS Number: 40278-32-8
• MDL Number: MFCD01909793
• PubChem SID: 164285909
• PubChem CID: 740175

CALCULATED PROPERTIES

• Acid pKa: 14.872257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.324763
• LogD (pH = 7.4): 3.32479
• Log P: 3.3247902
• Molar Refractivity: 75.9998 cm^3
• Polarizability: 30.918741 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%