1-(4-aminophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 76961
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n1(c2ccc(cc2)N)c(cc(n1)C(=O)O)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H13N3O2/c17-12-6-8-13(9-7-12)19-15(10-14(18-19)16(20)21)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21)
• InChIKey: OTGNHNIJKXEEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminophenyl)-5-phenylpyrazole-3-carboxylic acid
• Synonyms: 1-(4-Aminophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08056191
• PubChem SID: 162041860
• PubChem CID: 16740463

CALCULATED PROPERTIES

• Acid pKa: 2.8087084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89319754
• LogD (pH = 7.4): -0.483196
• Log P: 1.4597247
• Molar Refractivity: 81.018 cm^3
• Polarizability: 31.838455 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant