3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)-1H-pyrazole

• ChemBase ID: 79000
• Molecular Formular: C10H5Br3Cl2N2O2S
• Molecular Mass: 527.8419
• Monoisotopic Mass: 523.69988977
• SMILES: n1(S(=O)(=O)c2cc(c(cc2Cl)Cl)C)c(c(Br)c(n1)Br)Br
• Canonical SMILES: Cc1cc(c(cc1Cl)Cl)S(=O)(=O)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C10H5Br3Cl2N2O2S/c1-4-2-7(6(15)3-5(4)14)20(18,19)17-10(13)8(11)9(12)16-17/h2-3H,1H3
• InChIKey: KOUPDYMEBVHKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)-1H-pyrazole
• IUPAC Traditional name: 3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)pyrazole
• Synonyms: 3,4,5-tribromo-1-[(2,4-dichloro-5-methylphenyl)sulphonyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD00828728
• PubChem SID: 162043763
• PubChem CID: 2774549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.14045
• LogD (pH = 7.4): 5.14045
• Log P: 5.14045
• Molar Refractivity: 90.9091 cm^3
• Polarizability: 35.895386 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false