2-(4-nitro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 71802
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(cc(cn1)[N+](=O)[O-])CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c6-5(10)3-8-2-4(1-7-8)9(11)12/h1-2H,3H2,(H2,6,10)
• InChIKey: MVTANXJTPWHBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)acetamide
• Synonyms: 2-(4-Nitro-1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD00297185
• PubChem SID: 162037176
• PubChem CID: 1283519

CALCULATED PROPERTIES

• Acid pKa: 14.264367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98787034
• LogD (pH = 7.4): -0.9878692
• Log P: -0.98786926
• Molar Refractivity: 50.1929 cm^3
• Polarizability: 14.146021 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.695

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%