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

• ChemBase ID: 263392
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(ccn1c1ccc(N)cc1)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15/h1-6H,11H2,(H,14,15)
• InChIKey: YXQSKLHKJRCTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558307
• PubChem SID: 164319302
• PubChem CID: 19616730

CALCULATED PROPERTIES

• Acid pKa: 2.7912238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6761466
• LogD (pH = 7.4): -2.0521033
• Log P: -0.101948045
• Molar Refractivity: 56.0043 cm^3
• Polarizability: 20.886625 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%