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

• ChemBase ID: 252990
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(nn(cc1c1cc(c(cc1)OC)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)14-11-20(19-17(14)18(21)22)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
• InChIKey: MSYZXDXEOGMMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848546
• PubChem SID: 164308900
• PubChem CID: 1478012

CALCULATED PROPERTIES

• Acid pKa: 3.1082065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0711329
• LogD (pH = 7.4): -0.02590221
• Log P: 3.4343803
• Molar Refractivity: 89.3665 cm^3
• Polarizability: 35.729248 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%