ethyl 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate

• ChemBase ID: 36939
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: n1c(c(c(n1CC(=O)OCC)C)[N+](=O)[O-])C
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O4/c1-4-16-8(13)5-11-7(3)9(12(14)15)6(2)10-11/h4-5H2,1-3H3
• InChIKey: XQUYPKGOLQYZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
• Synonyms: Ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-acetate

Database IDs

• CAS Number: 5679-18-5
• MDL Number: MFCD00658784
• PubChem SID: 161000246
• PubChem CID: 707586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65264416
• LogD (pH = 7.4): 0.6527061
• Log P: 0.65270686
• Molar Refractivity: 67.6296 cm^3
• Polarizability: 20.830732 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