3-(5-carboxy-2,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255469
• Molecular Formular: C19H16N2O6
• Molecular Mass: 368.34014
• Monoisotopic Mass: 368.10083624
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(c(cc1OC)OC)C(=O)O)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1c1nn(cc1C(=O)O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H16N2O6/c1-26-15-9-16(27-2)13(18(22)23)8-12(15)17-14(19(24)25)10-21(20-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XIZNFYWLTJHHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-carboxy-2,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(5-carboxy-2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(5-carboxy-2,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971591
• PubChem SID: 164311379
• PubChem CID: 25672025

CALCULATED PROPERTIES

• Polarizability: 38.06599 Å^3
• Polar Surface Area: 110.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.2465367
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6487061
• LogD (pH = 7.4): -3.5377007
• Log P: 3.0919633
• Molar Refractivity: 96.6227 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%