5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255427
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: c1(c(n(nc1)c1ccc(cc1)F)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C12H11FN2O2/c1-2-11-10(12(16)17)7-14-15(11)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: VANLYNHVFHDWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971570
• PubChem SID: 164311337
• PubChem CID: 28606330

CALCULATED PROPERTIES

• Acid pKa: 3.2463567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33515218
• LogD (pH = 7.4): -0.85801595
• Log P: 2.5814328
• Molar Refractivity: 61.566 cm^3
• Polarizability: 23.03604 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%