1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256521
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: c1(cn(nc1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)7-5-11-12(6-7)8-1-3-9(4-2-8)13(16)17/h1-6H,(H,14,15)
• InChIKey: FHLYLGPMPNMDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696936
• PubChem SID: 164312431
• PubChem CID: 11601087

CALCULATED PROPERTIES

• Acid pKa: 3.415892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41825622
• LogD (pH = 7.4): -1.7428886
• Log P: 1.6566315
• Molar Refractivity: 59.0006 cm^3
• Polarizability: 21.69579 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%