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

• ChemBase ID: 120881
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(cn(nc1)c1ccc(N)cc1)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c11-8-1-3-9(4-2-8)13-6-7(5-12-13)10(14)15/h1-6H,11H2,(H,14,15)
• InChIKey: WUUZVOIWQPVTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215234
• PubChem CID: 21997445

CALCULATED PROPERTIES

• Acid pKa: 2.9839249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9730728
• LogD (pH = 7.4): -2.402638
• Log P: -0.40093106
• Molar Refractivity: 56.3763 cm^3
• Polarizability: 20.880672 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true