C81H82Br4F11N19O10S — CID 162028527
[3-bromo-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-bromo-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-bromo-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;2-methyl-5-(trifluoromethyl)-1H-imidazole (PubChem CID 162028527) has the molecular formula C81H82Br4F11N19O10S and a molecular weight of 2042.33 g/mol. Its IUPAC name is [3-bromo-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-bromo-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-bromo-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;2-methyl-5-(trifluoromethyl)-1H-imidazole.
| Compound Name | [3-bromo-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-bromo-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-bromo-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;2-methyl-5-(trifluoromethyl)-1H-imidazole |
|---|---|
| PubChem CID | 162028527 |
| Molecular Formula | C81H82Br4F11N19O10S |
| Molecular Weight | 2042.33 g/mol |
| Exact Mass | 2037.28 |
| IUPAC Name | [3-bromo-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-bromo-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-bromo-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;2-methyl-5-(trifluoromethyl)-1H-imidazole |
| SMILES | Cc1c(N)cnn1-c1ccc(F)cc1.Cc1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(Br)CCO)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(Br)CCOS(C)(=O)=O)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C)C1=O.Cc1ncc(C(F)(F)F)[nH]1.O=C1OCCC1Br |
| InChI | InChI=1S/C19H17F4N5O.C15H17BrFN3O4S.C14H15BrFN3O2.C14H13BrFN3O.C10H10FN3.C5H5F3N2.C4H5BrO2/c1-11-16(9-24-28(11)14-5-3-13(20)4-6-14)26-8-7-15(18(26)29)27-10-17(19(21,22)23)25-12(27)2;1-10-14(9-18-20(10)12-5-3-11(17)4-6-12)19-15(21)13(16)7-8-24-25(2,22)23;1-9-13(18-14(21)12(15)6-7-20)8-17-19(9)11-4-2-10(16)3-5-11;1-9-13(18-7-6-12(15)14(18)20)8-17-19(9)11-4-2-10(16)3-5-11;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-9-2-4(10-3)5(6,7)8;5-3-1-2-7-4(3)6/h3-6,9-10,15H,7-8H2,1-2H3;3-6,9,13H,7-8H2,1-2H3,(H,19,21);2-5,8,12,20H,6-7H2,1H3,(H,18,21);2-5,8,12H,6-7H2,1H3;2-6H,12H2,1H3;2H,1H3,(H,9,10);3H,1-2H2 |
| InChIKey | YVSBNXGQIRKPOE-UHFFFAOYSA-N |
| XLogP | 15.77 |
| TPSA | 350.34 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2042.33 |
| LogP ≤ 5 | 15.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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