4-nitro-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 292867
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: CC(C)n1cc(cn1)[N+](=O)[O-]
• Canonical SMILES: CC(n1ncc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C6H9N3O2/c1-5(2)8-4-6(3-7-8)9(10)11/h3-5H,1-2H3
• InChIKey: CBSSFOTWGVIHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-4-nitropyrazole
• Synonyms: 1-Isopropyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 97421-21-1
• PubChem SID: 180678398
• PubChem CID: 13469824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1144726
• LogD (pH = 7.4): 1.114473
• Log P: 1.114473
• Molar Refractivity: 50.4493 cm^3
• Polarizability: 14.537791 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%