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

• ChemBase ID: 257748
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(ccn1c1cc(N)ccc1)C(=O)O
• Canonical SMILES: Nc1cccc(c1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,11H2,(H,14,15)
• InChIKey: GWMGVDAFFHIXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505534
• PubChem SID: 164313658
• PubChem CID: 39870253

CALCULATED PROPERTIES

• Acid pKa: 3.005068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8946625
• LogD (pH = 7.4): -2.1428387
• Log P: 0.06111184
• Molar Refractivity: 56.0043 cm^3
• Polarizability: 20.891706 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%