1-benzyl-3,5-dibromo-4-nitro-1H-pyrazole

• ChemBase ID: 44723
• Molecular Formular: C10H7Br2N3O2
• Molecular Mass: 360.98948
• Monoisotopic Mass: 358.89050048
• SMILES: n1(nc(c(c1Br)[N+](=O)[O-])Br)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(Br)nn(c1Br)Cc1ccccc1
• InChI: InChI=1S/C10H7Br2N3O2/c11-9-8(15(16)17)10(12)14(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: RNMYBBCIGXBZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dibromo-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-3,5-dibromo-4-nitropyrazole
• Synonyms: 1-Benzyl-3,5-dibromo-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 155601-03-9
• MDL Number: MFCD09972276
• PubChem SID: 162049486
• PubChem CID: 19697238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.508946
• LogD (pH = 7.4): 3.508946
• Log P: 3.508946
• Molar Refractivity: 82.7685 cm^3
• Polarizability: 26.498537 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%