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

• ChemBase ID: 234583
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c1-22-15-10-6-5-9-13(15)16-14(17(20)21)11-19(18-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21)
• InChIKey: RTEVZNAZCXZANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357392
• PubChem SID: 164290493
• PubChem CID: 3689033

CALCULATED PROPERTIES

• Acid pKa: 3.356669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4610231
• LogD (pH = 7.4): 0.17807843
• Log P: 3.5920517
• Molar Refractivity: 82.9033 cm^3
• Polarizability: 33.221012 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%