1-methyl-4-nitro-1H-pyrazole-5-carboxamide

• ChemBase ID: 816117
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(ncc(c1C(=O)N)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C(=O)N)C
• InChI: InChI=1S/C5H6N4O3/c1-8-4(5(6)10)3(2-7-8)9(11)12/h2H,1H3,(H2,6,10)
• InChIKey: OZIJRCYSJKCNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92534-72-0

CALCULATED PROPERTIES

• Acid pKa: 11.528692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8882683
• LogD (pH = 7.4): -0.8882397
• Log P: -0.88826853
• Molar Refractivity: 50.2378 cm^3
• Polarizability: 13.893436 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%