[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol

• ChemBase ID: 95961
• Molecular Formular: C11H11FN2O
• Molecular Mass: 206.2162432
• Monoisotopic Mass: 206.0855412
• SMILES: n1(c2ccc(cc2)F)ncc(c1C)CO
• Canonical SMILES: OCc1cnn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3
• InChIKey: QJPGMVFNIWHOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanol
• Synonyms: [1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol

Database IDs

• CAS Number: 465514-37-8
• MDL Number: MFCD03644148
• PubChem SID: 162082610
• PubChem CID: 2780717

CALCULATED PROPERTIES

• Acid pKa: 14.60163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6338956
• LogD (pH = 7.4): 1.6339767
• Log P: 1.6339778
• Molar Refractivity: 56.6017 cm^3
• Polarizability: 21.281643 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-121°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%