1-hexyl-4-nitro-1H-pyrazole

• ChemBase ID: 44377
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(cnn(c1)CCCCCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CCCCCC
• InChI: InChI=1S/C9H15N3O2/c1-2-3-4-5-6-11-8-9(7-10-11)12(13)14/h7-8H,2-6H2,1H3
• InChIKey: ZJVSHABVHNCCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-hexyl-4-nitropyrazole
• Synonyms: 1-Hexyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD11100253
• PubChem SID: 162049140
• PubChem CID: 27282743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.554125
• LogD (pH = 7.4): 2.5541265
• Log P: 2.5541265
• Molar Refractivity: 65.3617 cm^3
• Polarizability: 20.013464 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170 °C @ 0.1 mBar; 170°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%