1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 235276
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nn(cc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O2/c1-11-2-4-12(5-3-11)16-15(17(21)22)10-20(19-16)14-8-6-13(18)7-9-14/h2-10H,1H3,(H,21,22)
• InChIKey: SLCBEWVMMQNFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357437
• PubChem SID: 164291186
• PubChem CID: 3300960

CALCULATED PROPERTIES

• Acid pKa: 3.3614843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2769728
• LogD (pH = 7.4): 0.9924062
• Log P: 4.405846
• Molar Refractivity: 81.6977 cm^3
• Polarizability: 32.095757 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 4.226

Product Information

• Purity: 95%