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

• ChemBase ID: 238115
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N2O4/c1-23-13-8-9-14(16(10-13)24-2)17-15(18(21)22)11-20(19-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)
• InChIKey: CGYPKWJUOUPNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655125
• PubChem SID: 164294025
• PubChem CID: 3482019

CALCULATED PROPERTIES

• Acid pKa: 3.3569748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.303349
• LogD (pH = 7.4): 0.020406974
• Log P: 3.4343803
• Molar Refractivity: 89.3665 cm^3
• Polarizability: 35.724255 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%