4-bromo-1-methyl-3-nitro-1H-pyrazole

• ChemBase ID: 272739
• Molecular Formular: C4H4BrN3O2
• Molecular Mass: 205.99746
• Monoisotopic Mass: 204.94868838
• SMILES: c1(c(cn(n1)C)Br)[N+](=O)[O-]
• Canonical SMILES: Cn1cc(c(n1)[N+](=O)[O-])Br
• InChI: InChI=1S/C4H4BrN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3
• InChIKey: KWJOMJLANYBBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-3-nitro-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-methyl-3-nitropyrazole
• Synonyms: 4-bromo-1-methyl-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD00463965
• PubChem SID: 164328649
• PubChem CID: 1885153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7043002
• LogD (pH = 7.4): 1.7043002
• Log P: 1.7043002
• Molar Refractivity: 50.2224 cm^3
• Polarizability: 14.066595 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%