1-(2-bromobenzenesulfonyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 75596
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: n1c(cc(n1S(=O)(=O)c1ccccc1Br)C)C
• Canonical SMILES: Cc1cc(n(n1)S(=O)(=O)c1ccccc1Br)C
• InChI: InChI=1S/C11H11BrN2O2S/c1-8-7-9(2)14(13-8)17(15,16)11-6-4-3-5-10(11)12/h3-7H,1-2H3
• InChIKey: KTXKALHPMLHRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)-3,5-dimethylpyrazole
• Synonyms: 1-[(2-Bromophenyl)sulphonyl]-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09800985
• PubChem SID: 162040514
• PubChem CID: 26369993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3063707
• LogD (pH = 7.4): 2.3064864
• Log P: 2.306488
• Molar Refractivity: 70.1297 cm^3
• Polarizability: 27.269117 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant