2-(3,5-diphenyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 285941
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: n1(nc(cc1c1ccccc1)c1ccccc1)CCO
• Canonical SMILES: OCCn1nc(cc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N2O/c20-12-11-19-17(15-9-5-2-6-10-15)13-16(18-19)14-7-3-1-4-8-14/h1-10,13,20H,11-12H2
• InChIKey: AOFZRKYYWGXJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diphenyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,5-diphenylpyrazol-1-yl)ethanol
• Synonyms: 2-(3,5-diphenyl-1H-pyrazol-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD00656301
• PubChem SID: 180671472
• PubChem CID: 128748

CALCULATED PROPERTIES

• Acid pKa: 15.394926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3112051
• LogD (pH = 7.4): 3.3113048
• Log P: 3.311306
• Molar Refractivity: 91.0316 cm^3
• Polarizability: 33.40081 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.761

Product Information

• Purity: 95%