1-benzyl-3-(2-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243413
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-23-16-10-6-5-9-14(16)17-15(18(21)22)12-20(19-17)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: VNWXVSPXKCCXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378219
• PubChem SID: 164299323
• PubChem CID: 2525933

CALCULATED PROPERTIES

• Acid pKa: 3.3663456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5344555
• LogD (pH = 7.4): 0.2463022
• Log P: 3.6585662
• Molar Refractivity: 98.0576 cm^3
• Polarizability: 34.29738 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%