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

• ChemBase ID: 34373
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: n1(cc(cn1)CO)c1ccc(cc1)F
• Canonical SMILES: OCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-6,14H,7H2
• InChIKey: WTHFEHLEPRCFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153863-34-4
• MDL Number: MFCD08059807
• PubChem SID: 160997680
• PubChem CID: 21770104

CALCULATED PROPERTIES

• Acid pKa: 14.571352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4343907
• LogD (pH = 7.4): 1.4344162
• Log P: 1.4344165
• Molar Refractivity: 51.452 cm^3
• Polarizability: 19.522575 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false