4-nitro-1H-pyrazole-3-carboxamide

• ChemBase ID: 36948
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: [nH]1cc(c(n1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1C(=O)N
• InChI: InChI=1S/C4H4N4O3/c5-4(9)3-2(8(10)11)1-6-7-3/h1H,(H2,5,9)(H,6,7)
• InChIKey: SVHOGXCJBBYKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrazole-3-carboxamide; 4-nitro-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-nitro-1H-pyrazole-3-carboxamide; 4-nitro-2H-pyrazole-3-carboxamide
• Synonyms: 4-Nitro-1H-pyrazole-3-carboxamide; 4-NITRO-1H-PYRAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 65190-36-5
• MDL Number: MFCD00619107
• PubChem SID: 161000255
• PubChem CID: 541972

CALCULATED PROPERTIES

• Acid pKa: 8.172276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.012844
• LogD (pH = 7.4): -1.077888
• Log P: -1.0119445
• Molar Refractivity: 35.0218 cm^3
• Polarizability: 12.176507 Å^3
• Polar Surface Area: 114.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%