1-tert-butyl-4-nitro-1H-pyrazole

• ChemBase ID: 292814
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: CC(C)(C)n1cc(cn1)[N+](=O)[O-]
• Canonical SMILES: CC(n1ncc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C7H11N3O2/c1-7(2,3)9-5-6(4-8-9)10(11)12/h4-5H,1-3H3
• InChIKey: FPKZTRHYFSEGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-4-nitropyrazole
• Synonyms: 1-(Tert-butyl)-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 97421-12-0
• PubChem SID: 180678345
• PubChem CID: 11355708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3950493
• LogD (pH = 7.4): 1.3950497
• Log P: 1.3950497
• Molar Refractivity: 55.0875 cm^3
• Polarizability: 16.358921 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%