4-nitro-1H-pyrazole-3,5-dicarboxylic acid

• ChemBase ID: 34977
• Molecular Formular: C5H3N3O6
• Molecular Mass: 201.09382
• Monoisotopic Mass: 201.00218483
• SMILES: c1(c([nH]nc1C(=O)O)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(=O)O)C(=O)O
• InChI: InChI=1S/C5H3N3O6/c9-4(10)1-3(8(13)14)2(5(11)12)7-6-1/h(H,6,7)(H,9,10)(H,11,12)
• InChIKey: DEGBMJMGROCSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrazole-3,5-dicarboxylic acid
• IUPAC Traditional name: 4-nitro-1H-pyrazole-3,5-dicarboxylic acid
• Synonyms: 4-Nitro-1H-pyrazole-3,5-dicarboxylic acid

Database IDs

• MDL Number: MFCD01076649
• PubChem SID: 160998284
• PubChem CID: 1415500

CALCULATED PROPERTIES

• Acid pKa: 3.1850443
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.7426386
• LogD (pH = 7.4): -8.251712
• Log P: -0.16156873
• Molar Refractivity: 41.088 cm^3
• Polarizability: 14.328688 Å^3
• Polar Surface Area: 149.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false