1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide

• ChemBase ID: 816156
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: n1(nc(c(c1C(=O)N)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C(=O)N)C
• InChI: InChI=1S/C6H8N4O3/c1-3-4(10(12)13)5(6(7)11)9(2)8-3/h1-2H3,(H2,7,11)
• InChIKey: JZIBSZJXVQEBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-4-nitropyrazole-3-carboxamide
• Synonyms: 1,3-DIMETHYL-4-NITRO-1H-PYRAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 78208-58-9

CALCULATED PROPERTIES

• Acid pKa: 11.573229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7568997
• LogD (pH = 7.4): -0.75687236
• Log P: -0.75689834
• Molar Refractivity: 54.8293 cm^3
• Polarizability: 15.618757 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%