| CAS Number | 1072944-72-9 |
| Catalog Number | AG003KUG(AGN-PC-07XU0K) |
| Chemical Name | 4-Bromo-1-(4-bromo-3-trifluoromethylphenylsulfonyl)pyrazole |
| IUPAC Name | 4-bromo-1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpyrazole |
| InChI | InChI=1S/C10H5Br2F3N2O2S/c11-6-4-16-17(5-6)20(18,19)7-1-2-9(12)8(3-7)10(13,14)15/h1-5H |
| InChI Key | IYMVCKIBDVBTCR-UHFFFAOYSA-N |
| MDL Number | MFCD11053886 |
| Molecular Formula | C10H5Br2F3N2O2S |
| Molecular Weight | 434.0271 |
| SMILES | Brc1cnn(c1)S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br |
| Synonyms | 1072944-72-9,
4-Bromo-1-((4-bromo-3-(trifluoromethyl)phenyl)sulfonyl)-1H-pyrazole,
4-BROMO-1-(4-BROMO-3-TRIFLUOROMETHYLPHENYLSULFONYL)PYRAZOLE,
4-Bromo-1-((4-bromo-3-(trifluoromethyl)-phenyl)sulfonyl)-1H-pyrazole,
ACMC-2098pg,
C10H5Br2F3N2O2S,
CTK4A5166,
DTXSID20674646,
ANW-15554,
MFCD11053886,
ZINC38537153,
AKOS015834993,
RTR-001472,
AJ-95924,
AX8229687,
TR-001472,
ST24023307,
Z6978,
A-4469,
I14-24702,
4-Bromo-1-[4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl]-1H-pyrazole,
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| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 433.837g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 434.025g/mol |
| Monoisotopic Mass | 431.839g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 60.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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