1-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 237605
• Molecular Formular: C18H15FN2O2
• Molecular Mass: 310.3223032
• Monoisotopic Mass: 310.11175595
• SMILES: n1(nc(cc1c1ccc(cc1)F)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(nn1c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H15FN2O2/c1-11-3-8-16(12(2)9-11)21-17(10-15(20-21)18(22)23)13-4-6-14(19)7-5-13/h3-10H,1-2H3,(H,22,23)
• InChIKey: DWARNBDEIYEZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-5-(4-fluorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD22375239
• PubChem SID: 164293515
• PubChem CID: 71755962

CALCULATED PROPERTIES

• Acid pKa: 3.1567502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5210495
• LogD (pH = 7.4): 1.3864536
• Log P: 4.8392687
• Molar Refractivity: 86.6164 cm^3
• Polarizability: 33.8571 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.44

Product Information

• Purity: 95%