C93H104Br4F11N17O10S — CID 158152056
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxypentan-2-one;[3-bromo-5-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-4-oxopentyl] methanesulfonate;3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-methyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 158152056) has the molecular formula C93H104Br4F11N17O10S and a molecular weight of 2180.62 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxypentan-2-one;[3-bromo-5-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-4-oxopentyl] methanesulfonate;3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-methyl-3-(trifluoromethyl)-1H-pyrazole.
| Compound Name | 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxypentan-2-one;[3-bromo-5-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-4-oxopentyl] methanesulfonate;3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-methyl-3-(trifluoromethyl)-1H-pyrazole |
|---|---|
| PubChem CID | 158152056 |
| Molecular Formula | C93H104Br4F11N17O10S |
| Molecular Weight | 2180.62 g/mol |
| Exact Mass | 2175.44 |
| IUPAC Name | 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxypentan-2-one;[3-bromo-5-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-4-oxopentyl] methanesulfonate;3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-methyl-3-(trifluoromethyl)-1H-pyrazole |
| SMILES | CC(C)c1c(CC(=O)C(Br)CCO)cnn1-c1ccc(F)cc1.CC(C)c1c(CC(=O)C(Br)CCOS(C)(=O)=O)cnn1-c1ccc(F)cc1.CC(C)c1c(N)cnn1-c1ccc(F)cc1.CC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.Cc1cc(C(F)(F)F)n[nH]1.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O.O=C1OCCC1Br |
| InChI | InChI=1S/C21H21F4N5O.C18H22BrFN2O4S.C17H20BrFN2O2.C16H17BrFN3O.C12H14FN3.C5H5F3N2.C4H5BrO2/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3;1-12(2)18-13(10-17(23)16(19)8-9-26-27(3,24)25)11-21-22(18)15-6-4-14(20)5-7-15;1-11(2)17-12(9-16(23)15(18)7-8-22)10-20-21(17)14-5-3-13(19)4-6-14;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-2-4(10-9-3)5(6,7)8;5-3-1-2-7-4(3)6/h4-7,10-12,16H,8-9H2,1-3H3;4-7,11-12,16H,8-10H2,1-3H3;3-6,10-11,15,22H,7-9H2,1-2H3;3-6,9-10,13H,7-8H2,1-2H3;3-8H,14H2,1-2H3;2H,1H3,(H,9,10);3H,1-2H2 |
| InChIKey | FVFPRBIJGDWOCS-UHFFFAOYSA-N |
| XLogP | 20.19 |
| TPSA | 326.28 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 136 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2180.62 |
| LogP ≤ 5 | 20.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|