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

• ChemBase ID: 234696
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)CO)c1ccccc1
• Canonical SMILES: OCc1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C18H18N2O/c1-13-8-9-15(10-14(13)2)18-16(12-21)11-20(19-18)17-6-4-3-5-7-17/h3-11,21H,12H2,1-2H3
• InChIKey: HZIUFCSZDOXXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05987297
• PubChem SID: 164290606
• PubChem CID: 976857

CALCULATED PROPERTIES

• Acid pKa: 14.872373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3516035
• LogD (pH = 7.4): 4.3516326
• Log P: 4.351633
• Molar Refractivity: 86.0822 cm^3
• Polarizability: 34.446564 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.904

Product Information

• Purity: 95%