[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanol

• ChemBase ID: 37536
• Molecular Formular: C12H13FN2O
• Molecular Mass: 220.2428232
• Monoisotopic Mass: 220.10119127
• SMILES: c1(c(c(nn1c1ccc(cc1)F)C)CO)C
• Canonical SMILES: OCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-6,16H,7H2,1-2H3
• InChIKey: AMEJWZHXFGFEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanol
• Synonyms: [1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-methanol; [1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanol

Database IDs

• CAS Number: 1015525-16-2
• MDL Number: MFCD09374590
• PubChem SID: 161000843
• PubChem CID: 17465270

CALCULATED PROPERTIES

• Acid pKa: 14.5857315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7646394
• LogD (pH = 7.4): 1.765339
• Log P: 1.765348
• Molar Refractivity: 61.1932 cm^3
• Polarizability: 23.04033 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