1-(2-bromoethyl)-4-nitro-1H-pyrazole hydrobromide

• ChemBase ID: 281122
• Molecular Formular: C5H7Br2N3O2
• Molecular Mass: 300.93598
• Monoisotopic Mass: 298.89050048
• SMILES: c1([N+](=O)[O-])cn(nc1)CCBr.Br
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CCBr.Br
• InChI: InChI=1S/C5H6BrN3O2.BrH/c6-1-2-8-4-5(3-7-8)9(10)11;/h3-4H,1-2H2;1H
• InChIKey: ATLNFTFOUFWQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-nitro-1H-pyrazole hydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-4-nitropyrazole hydrobromide
• Synonyms: 1-(2-bromoethyl)-4-nitro-1H-pyrazole hydrobromide

Database IDs

• MDL Number: MFCD20441602
• PubChem SID: 180666653
• PubChem CID: 54595387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1910739
• LogD (pH = 7.4): 1.1910752
• Log P: 1.1910752
• Molar Refractivity: 54.6129 cm^3
• Polarizability: 15.726169 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%