2-(3-nitro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 71803
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(ccc(n1)[N+](=O)[O-])CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c6-4(10)3-8-2-1-5(7-8)9(11)12/h1-2H,3H2,(H2,6,10)
• InChIKey: KXXJNFRHZOLKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)acetamide
• Synonyms: 2-(3-Nitro-1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD01622830
• PubChem SID: 162037177
• PubChem CID: 40176586

CALCULATED PROPERTIES

• Acid pKa: 14.385022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39341173
• LogD (pH = 7.4): -0.39341167
• Log P: -0.39341173
• Molar Refractivity: 50.5064 cm^3
• Polarizability: 14.154057 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.695

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%