1-(2-aminophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 267914
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1n(ccc1C(=O)O)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c11-7-3-1-2-4-9(7)13-6-5-8(12-13)10(14)15/h1-6H,11H2,(H,14,15)
• InChIKey: VMDOKQUNFAZHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-aminophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-aminophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09701775
• PubChem SID: 164323824
• PubChem CID: 20303359

CALCULATED PROPERTIES

• Acid pKa: 2.7363775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9458121
• LogD (pH = 7.4): -2.1570106
• Log P: 0.18915075
• Molar Refractivity: 56.0043 cm^3
• Polarizability: 20.890924 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%