1-benzyl-3-bromo-N-methyl-4-nitro-1H-pyrazol-5-amine

• ChemBase ID: 44725
• Molecular Formular: C11H11BrN4O2
• Molecular Mass: 311.13464
• Monoisotopic Mass: 310.00653761
• SMILES: c1(c(c(n(n1)Cc1ccccc1)NC)[N+](=O)[O-])Br
• Canonical SMILES: CNc1n(Cc2ccccc2)nc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C11H11BrN4O2/c1-13-11-9(16(17)18)10(12)14-15(11)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
• InChIKey: BVXQXNZIQJBTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromo-N-methyl-4-nitro-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzyl-5-bromo-N-methyl-4-nitropyrazol-3-amine
• Synonyms: N-(1-Benzyl-3-bromo-4-nitro-1H-pyrazol-5-yl)-N-methylamine

Database IDs

• MDL Number: MFCD09972277
• PubChem SID: 162049488
• PubChem CID: 22918634

CALCULATED PROPERTIES

• Acid pKa: 17.883015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.251906
• LogD (pH = 7.4): 3.2519069
• Log P: 3.2519069
• Molar Refractivity: 84.8108 cm^3
• Polarizability: 26.348335 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116 °C; 115-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%