2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 251074
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1n(cc(c1c1ccc(cc1)OC)CC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CC(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-23-16-9-7-13(8-10-16)18-14(11-17(21)22)12-20(19-18)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: IIVBHUZWOHMSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetic acid
• Synonyms: 2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD03479941
• PubChem SID: 164306984
• PubChem CID: 3646870

CALCULATED PROPERTIES

• Acid pKa: 4.132355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1879342
• LogD (pH = 7.4): 0.4929978
• Log P: 3.572217
• Molar Refractivity: 86.9547 cm^3
• Polarizability: 35.073227 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.255

Product Information

• Purity: 95%