1-benzyl-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243247
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-13-8-9-16(10-14(13)2)18-17(19(22)23)12-21(20-18)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: RWSJENDVBDXIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375943
• PubChem SID: 164299157
• PubChem CID: 2463149

CALCULATED PROPERTIES

• Acid pKa: 3.3740075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7210934
• LogD (pH = 7.4): 1.4313533
• Log P: 4.8430805
• Molar Refractivity: 101.6768 cm^3
• Polarizability: 35.32124 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.336

Product Information

• Purity: 95%