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

• ChemBase ID: 258816
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: n1(nc(cc1)C(=O)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)7-5-6-12(11-7)8-3-1-2-4-9(8)13(16)17/h1-6H,(H,14,15)
• InChIKey: GFVFGZWAGKOYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696938
• PubChem SID: 164314726
• PubChem CID: 19624553

CALCULATED PROPERTIES

• Acid pKa: 3.1647167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26825747
• LogD (pH = 7.4): -1.4090286
• Log P: 2.0424817
• Molar Refractivity: 58.6286 cm^3
• Polarizability: 21.710522 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%