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

• ChemBase ID: 264329
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(N)cc1)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H13N3O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,17H2,(H,20,21)
• InChIKey: RRJVVDUPWNLZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196316
• PubChem SID: 164320239
• PubChem CID: 34881746

CALCULATED PROPERTIES

• Acid pKa: 3.5506444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7978325
• LogD (pH = 7.4): -0.49079204
• Log P: 2.4188282
• Molar Refractivity: 81.1405 cm^3
• Polarizability: 31.841211 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%