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

• ChemBase ID: 34311
• Molecular Formular: C6H5N3O6
• Molecular Mass: 215.1204
• Monoisotopic Mass: 215.0178349
• SMILES: n1(c(c(c(n1)C(=O)O)[N+](=O)[O-])C(=O)O)C
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C(=O)O)C)C(=O)O
• InChI: InChI=1S/C6H5N3O6/c1-8-4(6(12)13)3(9(14)15)2(7-8)5(10)11/h1H3,(H,10,11)(H,12,13)
• InChIKey: MJLKEYGTMZKPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03424117
• PubChem SID: 160997618
• PubChem CID: 1384029

CALCULATED PROPERTIES

• Acid pKa: 3.1377852
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.110987
• LogD (pH = 7.4): -6.810011
• Log P: -0.037892673
• Molar Refractivity: 56.304 cm^3
• Polarizability: 16.024927 Å^3
• Polar Surface Area: 138.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false