| CAS Number | 1956364-75-2 |
| Catalog Number | AG01DTXL(AGN-PC-3H45D4) |
| Chemical Name | Ethyl 1-(2-((tert-butoxycarbonyl)amino)ethyl)-3-(4-chlorophenyl)-4-(((trifluoromethyl)sulfonyl)oxy)-1H-pyrazole-5-carboxylate |
| IUPAC Name | ethyl 5-(4-chlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate |
| InChI | InChI=1S/C20H23ClF3N3O7S/c1-5-32-17(28)15-16(34-35(30,31)20(22,23)24)14(12-6-8-13(21)9-7-12)26-27(15)11-10-25-18(29)33-19(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,25,29) |
| InChI Key | VJWPPZJYMQXCGY-UHFFFAOYSA-N |
| MDL Number | MFCD28991975 |
| Molecular Formula | C20H23ClF3N3O7S |
| Molecular Weight | 541.9257 |
| SMILES | CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(=NN1CCNC(=O)OC(C)(C)C)C1=CC=C(Cl)C=C1 |
| Synonyms | Ethyl 1-(2-((tert-butoxycarbonyl)amino)ethyl)-3-(4-chlorophenyl)-4-(((trifluoromethyl)sulfonyl)oxy)-1H-pyrazole-5-carboxylate,
1956364-75-2,
MFCD28991975,
ZINC261508628,
AS-54946,
CS-0039918,
1H-Pyrazole-5-carboxylic acid, 3-(4-chlorophenyl)-1-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester,
Ethyl 1-(2-((t-butoxycarbonyl)amino)ethyl)-3-(4-chlorophenyl)-4-(((trifluoromethyl)sulfonyl)oxy)-1H-pyrazole-5-carboxylate,
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| Complexity | 840 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 541.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 541.923g/mol |
| Monoisotopic Mass | 541.09g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
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Certificate of Analysis
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