1-(2,2-diethoxyethyl)-3-nitro-1H-pyrazole

• ChemBase ID: 59323
• Molecular Formular: C9H15N3O4
• Molecular Mass: 229.2331
• Monoisotopic Mass: 229.10625598
• SMILES: c1([N+](=O)[O-])nn(cc1)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1ccc(n1)[N+](=O)[O-])OCC
• InChI: InChI=1S/C9H15N3O4/c1-3-15-9(16-4-2)7-11-6-5-8(10-11)12(13)14/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: OGVTVQJZAJCKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)-3-nitropyrazole
• Synonyms: 1-(2,2-Diethoxyethyl)-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD09701479
• PubChem SID: 162064086
• PubChem CID: 25247425

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8810905
• LogD (pH = 7.4): 1.8810905
• Log P: 1.8810905
• Molar Refractivity: 68.9214 cm^3
• Polarizability: 21.51129 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false