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

• ChemBase ID: 114771
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(n[nH]c(c1)c1ccc(N)cc1)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,11H2,(H,12,13)(H,14,15)
• InChIKey: XDAMYQIUNAEJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496340
• PubChem SID: 162100042
• PubChem CID: 4736813

CALCULATED PROPERTIES

• Acid pKa: 2.9813573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1860198
• LogD (pH = 7.4): -2.3778846
• Log P: -0.0084259
• Molar Refractivity: 56.3437 cm^3
• Polarizability: 21.549643 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.426

Product Information

• Purity: 95+%