3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 250043
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1(c(nn(c1)Cc1ccc(cc1)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cn1cc(c(n1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C19H18N2O2/c1-13-3-7-15(8-4-13)11-21-12-17(19(22)23)18(20-21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: NISVQGJFHYVQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 1-(4-methylbenzyl)-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07366350
• PubChem SID: 164305953
• PubChem CID: 4962894

CALCULATED PROPERTIES

• Acid pKa: 3.3740318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7211013
• LogD (pH = 7.4): 1.4313554
• Log P: 4.8430805
• Molar Refractivity: 101.6768 cm^3
• Polarizability: 35.32123 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%