3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 237136
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1C
• InChI: InChI=1S/C19H18N2O2/c1-3-14-8-10-15(11-9-14)18-16(19(22)23)12-21(20-18)17-7-5-4-6-13(17)2/h4-12H,3H2,1-2H3,(H,22,23)
• InChIKey: GSVUCMSCGKUEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655064
• PubChem SID: 164293046
• PubChem CID: 3710561

CALCULATED PROPERTIES

• Acid pKa: 3.3614013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0922368
• LogD (pH = 7.4): 1.8076882
• Log P: 5.221134
• Molar Refractivity: 91.1235 cm^3
• Polarizability: 36.10052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 5.087

Product Information

• Purity: 95%