4-bromo-5-(bromomethyl)-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 91598
• Molecular Formular: C11H10Br2N2O
• Molecular Mass: 346.0179
• Monoisotopic Mass: 343.91598695
• SMILES: n1(C)n(c2ccccc2)c(=O)c(c1CBr)Br
• Canonical SMILES: BrCc1c(Br)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C11H10Br2N2O/c1-14-9(7-12)10(13)11(16)15(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: LSYYOEDKPVQNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(bromomethyl)-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-bromo-5-(bromomethyl)-1-methyl-2-phenylpyrazol-3-one
• Synonyms: 4-Bromo-3-(bromomethyl)-2-methyl-1-phenylpyrazolin-5-one 98%

Database IDs

• MDL Number: MFCD00129260
• PubChem SID: 162078297
• PubChem CID: 639805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5376425
• LogD (pH = 7.4): 2.5376425
• Log P: 2.5376425
• Molar Refractivity: 71.6043 cm^3
• Polarizability: 26.557114 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant