3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 241520
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)17-14(18(21)22)11-20(19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
• InChIKey: TZYXKOWJIFWEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02714738
• PubChem SID: 164297430
• PubChem CID: 882240

CALCULATED PROPERTIES

• Acid pKa: 3.361098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3054304
• LogD (pH = 7.4): 0.020921024
• Log P: 3.4343803
• Molar Refractivity: 89.3665 cm^3
• Polarizability: 35.721638 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%