3,4-dinitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 76727
• Molecular Formular: C4H2N4O6
• Molecular Mass: 202.08188
• Monoisotopic Mass: 201.9974338
• SMILES: n1c([N+](=O)[O-])c(c([nH]1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(n[nH]c1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C4H2N4O6/c9-4(10)1-2(7(11)12)3(6-5-1)8(13)14/h(H,5,6)(H,9,10)
• InChIKey: WHCXFJISYFMZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4,5-dinitro-2H-pyrazole-3-carboxylic acid
• Synonyms: 3,4-Dinitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03990549
• PubChem SID: 162041630
• PubChem CID: 4612129

CALCULATED PROPERTIES

• Acid pKa: 3.6611648
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7954301
• LogD (pH = 7.4): -4.3292656
• Log P: 0.32943976
• Molar Refractivity: 41.842 cm^3
• Polarizability: 13.951817 Å^3
• Polar Surface Area: 157.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant