ethyl 2-(4-nitro-1H-pyrazol-1-yl)acetate

• ChemBase ID: 36950
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: n1cc(cn1CC(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC(=O)OCC
• InChI: InChI=1S/C7H9N3O4/c1-2-14-7(11)5-9-4-6(3-8-9)10(12)13/h3-4H,2,5H2,1H3
• InChIKey: XDEFHGLUBFLYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitro-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-nitropyrazol-1-yl)acetate
• Synonyms: Ethyl (4-nitro-1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 39753-81-6
• MDL Number: MFCD00297171
• PubChem SID: 161000257
• PubChem CID: 668285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32177433
• LogD (pH = 7.4): 0.32177538
• Log P: 0.32177538
• Molar Refractivity: 57.8884 cm^3
• Polarizability: 17.353378 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false