C121H119ClF20IN29O20S — CID 161491602
5-chloro-1-(4-fluorophenyl)-4-nitropyrazole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-4-nitro-5-propan-2-yloxypyrazole;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-amine;[4-[[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate;N-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide;1-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one (PubChem CID 161491602) has the molecular formula C121H119ClF20IN29O20S and a molecular weight of 2873.85 g/mol. Its IUPAC name is 5-chloro-1-(4-fluorophenyl)-4-nitropyrazole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-4-nitro-5-propan-2-yloxypyrazole;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-amine;[4-[[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate;N-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide;1-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one.
| Compound Name | 5-chloro-1-(4-fluorophenyl)-4-nitropyrazole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-4-nitro-5-propan-2-yloxypyrazole;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-amine;[4-[[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate;N-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide;1-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one |
|---|---|
| PubChem CID | 161491602 |
| Molecular Formula | C121H119ClF20IN29O20S |
| Molecular Weight | 2873.85 g/mol |
| Exact Mass | 2871.73 |
| IUPAC Name | 5-chloro-1-(4-fluorophenyl)-4-nitropyrazole;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-4-nitro-5-propan-2-yloxypyrazole;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-amine;[4-[[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate;N-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-4-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanamide;1-[1-(4-fluorophenyl)-5-propan-2-yloxypyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one |
| SMILES | CC(C)Oc1c(N)cnn1-c1ccc(F)cc1.CC(C)Oc1c([N+](=O)[O-])cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(CCO)C(=O)Nc1cnn(-c2ccc(F)cc2)c1OC(C)C.Cc1nc(C(F)(F)F)cn1C(CCOS(C)(=O)=O)C(=O)Nc1cnn(-c2ccc(F)cc2)c1OC(C)C.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(F)cc3)c2OC(C)C)C1=O.Cc1nc(C(F)(F)F)cn1C1CCOC1=O.Fc1ccc(I)cc1.O=[N+]([O-])c1cnn(-c2ccc(F)cc2)c1.O=[N+]([O-])c1cnn(-c2ccc(F)cc2)c1Cl |
| InChI | InChI=1S/C22H25F4N5O5S.C21H23F4N5O3.C21H21F4N5O2.C12H12FN3O3.C12H14FN3O.C9H5ClFN3O2.C9H9F3N2O2.C9H6FN3O2.C6H4FI/c1-13(2)36-21-17(11-27-31(21)16-7-5-15(23)6-8-16)29-20(32)18(9-10-35-37(4,33)34)30-12-19(22(24,25)26)28-14(30)3;1-12(2)33-20-16(10-26-30(20)15-6-4-14(22)5-7-15)28-19(32)17(8-9-31)29-11-18(21(23,24)25)27-13(29)3;1-12(2)32-20-17(10-26-30(20)15-6-4-14(22)5-7-15)28-9-8-16(19(28)31)29-11-18(21(23,24)25)27-13(29)3;1-8(2)19-12-11(16(17)18)7-14-15(12)10-5-3-9(13)4-6-10;1-8(2)17-12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;10-9-8(14(15)16)5-12-13(9)7-3-1-6(11)2-4-7;1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15;10-7-1-3-8(4-2-7)12-6-9(5-11-12)13(14)15;7-5-1-3-6(8)4-2-5/h5-8,11-13,18H,9-10H2,1-4H3,(H,29,32);4-7,10-12,17,31H,8-9H2,1-3H3,(H,28,32);4-7,10-12,16H,8-9H2,1-3H3;3-8H,1-2H3;3-8H,14H2,1-2H3;1-5H;4,6H,2-3H2,1H3;1-6H;1-4H |
| InChIKey | WFRISTSIQHMFKY-UHFFFAOYSA-N |
| XLogP | 25.76 |
| TPSA | 566.02 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2873.85 |
| LogP ≤ 5 | 25.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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