3-[3-(2,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 37855
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1c(c(ccc1OC)c1nn(cc1CCC(=O)O)c1ccccc1)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nn(cc1CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-25-16-9-10-17(18(12-16)26-2)20-14(8-11-19(23)24)13-22(21-20)15-6-4-3-5-7-15/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,24)
• InChIKey: IJWGRAZCQSECGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[3-(2,4-Dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD12028373
• PubChem SID: 161001162
• PubChem CID: 25220744

CALCULATED PROPERTIES

• Acid pKa: 4.133343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4764283
• LogD (pH = 7.4): 0.78095937
• Log P: 3.8591144
• Molar Refractivity: 98.0189 cm^3
• Polarizability: 39.426758 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false