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

• ChemBase ID: 234693
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1n(cc(c1c1ccc(cc1)OC)CO)c1ccccc1
• Canonical SMILES: OCc1cn(nc1c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-11,20H,12H2,1H3
• InChIKey: HRAFYYRYVAHBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36640-56-9
• MDL Number: MFCD02714786
• PubChem SID: 164290603
• PubChem CID: 882911

CALCULATED PROPERTIES

• Acid pKa: 14.872495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1670878
• LogD (pH = 7.4): 3.1671185
• Log P: 3.167119
• Molar Refractivity: 82.463 cm^3
• Polarizability: 33.381294 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%