3-(4-ethylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 234584
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-2-13-8-10-14(11-9-13)17-16(18(21)22)12-20(19-17)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,21,22)
• InChIKey: SKCJKBXIMKWSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-ethylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02633670
• PubChem SID: 164290494
• PubChem CID: 876877

CALCULATED PROPERTIES

• Acid pKa: 3.361454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5788395
• LogD (pH = 7.4): 1.2942729
• Log P: 4.707713
• Molar Refractivity: 86.0823 cm^3
• Polarizability: 34.33481 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 4.588

Product Information

• Purity: 95%