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

• ChemBase ID: 264521
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(c(n(nc1)c1ccc(cc1)F)C)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C12H11FN2O/c1-8-12(9(2)16)7-14-15(8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
• InChIKey: WGNMHNCXFRDRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168178
• PubChem SID: 164320431
• PubChem CID: 13426032

CALCULATED PROPERTIES

• Acid pKa: 15.336647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9589467
• LogD (pH = 7.4): 1.9589747
• Log P: 1.9589751
• Molar Refractivity: 60.1886 cm^3
• Polarizability: 22.565857 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%