1-phenyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 234497
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccc(cc1)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-13(2)14-8-10-15(11-9-14)18-17(19(22)23)12-21(20-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,23)
• InChIKey: OEAMTQVYPYFSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-isopropylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357370
• PubChem SID: 164290407
• PubChem CID: 3710502

CALCULATED PROPERTIES

• Acid pKa: 3.3614235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.865859
• LogD (pH = 7.4): 1.581292
• Log P: 4.994732
• Molar Refractivity: 90.6309 cm^3
• Polarizability: 36.18059 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.987

Product Information

• Purity: 95%