5-nitro-1H-pyrazole-3-carboxamide

• ChemBase ID: 36952
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: n1c(cc([nH]1)[N+](=O)[O-])C(=O)N
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(c1)C(=O)N
• InChI: InChI=1S/C4H4N4O3/c5-4(9)2-1-3(7-6-2)8(10)11/h1H,(H2,5,9)(H,6,7)
• InChIKey: ZYIOOQWZZPEWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02940864; MFCD12028052
• PubChem SID: 161000259
• PubChem CID: 1269846

CALCULATED PROPERTIES

• Acid pKa: 7.8020697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41959497
• LogD (pH = 7.4): -0.5582523
• Log P: -0.41748706
• Molar Refractivity: 36.3395 cm^3
• Polarizability: 12.18271 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false