4-(bromomethyl)-1-methyl-3-nitro-1H-pyrazole

• ChemBase ID: 275208
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: c1(c(cn(n1)C)CBr)[N+](=O)[O-]
• Canonical SMILES: BrCc1cn(nc1[N+](=O)[O-])C
• InChI: InChI=1S/C5H6BrN3O2/c1-8-3-4(2-6)5(7-8)9(10)11/h3H,2H2,1H3
• InChIKey: FMHJHLKSJPGGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methyl-3-nitro-1H-pyrazole
• IUPAC Traditional name: 4-(bromomethyl)-1-methyl-3-nitropyrazole
• Synonyms: 4-(bromomethyl)-1-methyl-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD18839129
• PubChem SID: 164331118
• PubChem CID: 54593579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.708285
• LogD (pH = 7.4): 1.708285
• Log P: 1.708285
• Molar Refractivity: 55.45 cm^3
• Polarizability: 15.732466 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%