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

• ChemBase ID: 234572
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(C(=O)O)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H12N2O4/c20-16(21)13-9-5-4-8-12(13)15-14(17(22)23)10-19(18-15)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)
• InChIKey: ARCDSLUROOXTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6110-61-8
• MDL Number: MFCD06357391
• PubChem SID: 164290482
• PubChem CID: 4520014

CALCULATED PROPERTIES

• Acid pKa: 3.0318573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89479965
• LogD (pH = 7.4): -3.4299443
• Log P: 3.4073057
• Molar Refractivity: 83.6963 cm^3
• Polarizability: 33.014893 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%