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

• ChemBase ID: 267362
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(nc(cc1)CO)c1ccccc1
• Canonical SMILES: OCc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h1-7,13H,8H2
• InChIKey: LOPWSQUDSPCZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16613812
• PubChem SID: 164323272
• PubChem CID: 47082877

CALCULATED PROPERTIES

• Acid pKa: 14.048502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3731757
• LogD (pH = 7.4): 1.3731862
• Log P: 1.3731865
• Molar Refractivity: 50.7134 cm^3
• Polarizability: 19.867958 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%