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

• ChemBase ID: 35886
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: c1(c(n[nH]c1)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)8-5-11-12-9(8)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
• InChIKey: HIHZVKRTUUSORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03834507
• PubChem SID: 160999193
• PubChem CID: 4202176

CALCULATED PROPERTIES

• Acid pKa: 3.3812308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20940416
• LogD (pH = 7.4): -1.5025154
• Log P: 1.9080726
• Molar Refractivity: 59.0905 cm^3
• Polarizability: 22.338251 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false