(1-methyl-3-phenyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 246994
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(nn(c1)C)c1ccccc1)CO
• Canonical SMILES: OCc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C11H12N2O/c1-13-7-10(8-14)11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
• InChIKey: UWAIFNHWQVDCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04972644
• PubChem SID: 164302904
• PubChem CID: 40427074

CALCULATED PROPERTIES

• Acid pKa: 14.908218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6667609
• LogD (pH = 7.4): 1.6668309
• Log P: 1.6668319
• Molar Refractivity: 66.5415 cm^3
• Polarizability: 22.328484 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%