ethyl 2-(4-nitro-1H-pyrazol-3-yl)acetate

• ChemBase ID: 36943
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: [nH]1cc(c(n1)CC(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1CC(=O)OCC
• InChI: InChI=1S/C7H9N3O4/c1-2-14-7(11)3-5-6(10(12)13)4-8-9-5/h4H,2-3H2,1H3,(H,8,9)
• InChIKey: PPPBSCSECSYZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitro-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-nitro-1H-pyrazol-3-yl)acetate
• Synonyms: Ethyl (4-nitro-1H-pyrazol-3-yl)acetate

Database IDs

• MDL Number: MFCD12028050
• PubChem SID: 161000250
• PubChem CID: 25220427

CALCULATED PROPERTIES

• Acid pKa: 7.6840343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7409013
• LogD (pH = 7.4): 0.56355715
• Log P: 0.74371463
• Molar Refractivity: 47.5234 cm^3
• Polarizability: 17.35243 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false