| CAS Number | 1206970-24-2 |
| Catalog Number | AG00HFNF(AGN-PC-0WNNOD) |
| Chemical Name | Ethyl 1-(4-(aminosulfonyl)phenyl)-3-(trifluoromethyl)-5-p-tolyl-1H-pyrazole-4-carboxylate |
| IUPAC Name | ethyl 5-(4-methylphenyl)-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate |
| InChI | InChI=1S/C20H18F3N3O4S/c1-3-30-19(27)16-17(13-6-4-12(2)5-7-13)26(25-18(16)20(21,22)23)14-8-10-15(11-9-14)31(24,28)29/h4-11H,3H2,1-2H3,(H2,24,28,29) |
| InChI Key | RLICSYQVVQYYHL-UHFFFAOYSA-N |
| MDL Number | MFCD14585471 |
| Molecular Formula | C20H18F3N3O4S |
| Molecular Weight | 453.4348 |
| SMILES | O=C(C1=C(C2=CC=C(C)C=C2)N(C3=CC=C(S(=O)(N)=O)C=C3)N=C1C(F)(F)F)OCC |
| Synonyms | ethyl 1-(4-(aminosulfonyl)phenyl)-3-(trifluoromethyl)-5-p-tolyl-1H-pyrazole-4-carboxylate,
1206970-24-2,
KM4416,
ZINC40450106,
BP-12182,
PC430599,
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| Complexity | 727 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.097g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.436g/mol |
| Monoisotopic Mass | 453.097g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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