3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 228827
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
• InChIKey: QOTMSXYEJBWVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid; 3-(4-Methoxy-phenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 372107-36-3
• MDL Number: MFCD02227818
• PubChem SID: 164284737
• PubChem CID: 788035

CALCULATED PROPERTIES

• Acid pKa: 3.361713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.463175
• LogD (pH = 7.4): 0.17861123
• Log P: 3.5920517
• Molar Refractivity: 82.9033 cm^3
• Polarizability: 33.2134 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.484

Product Information

• Purity: 95%