C217H224Cl16F7N33O16S4 — CID 159195225
1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;5-chloro-1-methyl-7-propan-2-ylindole;4-chloro-1-(3-methylsulfonylcyclopenta-2,4-dien-1-yl)-2-propan-2-ylbenzene;5-(4-chloro-2-propan-2-ylphenyl)isoquinoline;7-(4-chloro-2-propan-2-ylphenyl)isoquinoline;1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;3-(4-chloro-2-propan-2-ylphenyl)pyridazine;3-(4-chloro-2-propan-2-ylphenyl)pyridine;5-(4-chloro-2-propan-2-ylphenyl)pyrimidine;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;4-(4-chloro-2-propan-2-ylphenyl)-1-(trifluoromethyl)pyrazole;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate (PubChem CID 159195225) has the molecular formula C217H224Cl16F7N33O16S4 and a molecular weight of 4378.90 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;5-chloro-1-methyl-7-propan-2-ylindole;4-chloro-1-(3-methylsulfonylcyclopenta-2,4-dien-1-yl)-2-propan-2-ylbenzene;5-(4-chloro-2-propan-2-ylphenyl)isoquinoline;7-(4-chloro-2-propan-2-ylphenyl)isoquinoline;1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;3-(4-chloro-2-propan-2-ylphenyl)pyridazine;3-(4-chloro-2-propan-2-ylphenyl)pyridine;5-(4-chloro-2-propan-2-ylphenyl)pyrimidine;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;4-(4-chloro-2-propan-2-ylphenyl)-1-(trifluoromethyl)pyrazole;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate.
| Compound Name | 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;5-chloro-1-methyl-7-propan-2-ylindole;4-chloro-1-(3-methylsulfonylcyclopenta-2,4-dien-1-yl)-2-propan-2-ylbenzene;5-(4-chloro-2-propan-2-ylphenyl)isoquinoline;7-(4-chloro-2-propan-2-ylphenyl)isoquinoline;1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;3-(4-chloro-2-propan-2-ylphenyl)pyridazine;3-(4-chloro-2-propan-2-ylphenyl)pyridine;5-(4-chloro-2-propan-2-ylphenyl)pyrimidine;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;4-(4-chloro-2-propan-2-ylphenyl)-1-(trifluoromethyl)pyrazole;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate |
|---|---|
| PubChem CID | 159195225 |
| Molecular Formula | C217H224Cl16F7N33O16S4 |
| Molecular Weight | 4378.90 g/mol |
| Exact Mass | 4368.15 |
| IUPAC Name | 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;5-chloro-1-methyl-7-propan-2-ylindole;4-chloro-1-(3-methylsulfonylcyclopenta-2,4-dien-1-yl)-2-propan-2-ylbenzene;5-(4-chloro-2-propan-2-ylphenyl)isoquinoline;7-(4-chloro-2-propan-2-ylphenyl)isoquinoline;1-(4-chloro-2-propan-2-ylphenyl)-4-methylsulfonyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methyltriazole;3-(4-chloro-2-propan-2-ylphenyl)pyridazine;3-(4-chloro-2-propan-2-ylphenyl)pyridine;5-(4-chloro-2-propan-2-ylphenyl)pyrimidine;1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylic acid;4-(4-chloro-2-propan-2-ylphenyl)-1-(trifluoromethyl)pyrazole;ethyl 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxylate;ethyl 1-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxylate |
| SMILES | CC(C)c1c(-n2cc(C(=O)O)nn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(S(C)(=O)=O)cn2)ccc(Cl)c1F.CC(C)c1c(-n2cc(S(C)(=O)=O)nn2)ccc(Cl)c1F.CC(C)c1cc(Cl)cc2ccn(C)c12.CC(C)c1cc(Cl)ccc1-c1ccc2ccncc2c1.CC(C)c1cc(Cl)ccc1-c1cccc2cnccc12.CC(C)c1cc(Cl)ccc1-c1cccnc1.CC(C)c1cc(Cl)ccc1-c1cccnn1.CC(C)c1cc(Cl)ccc1-c1cn(C)nn1.CC(C)c1cc(Cl)ccc1-c1cncnc1.CC(C)c1cc(Cl)ccc1-c1cnn(C(F)(F)F)c1.CC(C)c1cc(Cl)ccc1-n1cc(C(=O)O)nn1.CC(C)c1cc(Cl)ccc1-n1cc(S(C)(=O)=O)nn1.CC(C)c1cc(Cl)ccc1C1C=CC(S(C)(=O)=O)=C1.CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.CCOC(=O)c1cn(-c2ccc(Cl)cc2C(C)C)nn1 |
| InChI | InChI=1S/2C18H16ClN.C15H17ClO2S.C14H15ClFN3O2.C14H16ClN3O2.C14H14ClN.C13H12ClF3N2.C13H14ClFN2O2S.2C13H13ClN2.C12H13ClFN3O2S.C12H11ClFN3O2.C12H14ClN3O2S.C12H12ClN3O2.C12H14ClN3.C12H14ClN/c1-12(2)18-10-16(19)5-6-17(18)14-4-3-13-7-8-20-11-15(13)9-14;1-12(2)18-10-14(19)6-7-17(18)16-5-3-4-13-11-20-9-8-15(13)16;1-10(2)15-9-12(16)5-7-14(15)11-4-6-13(8-11)19(3,17)18;1-4-21-14(20)10-7-19(18-17-10)11-6-5-9(15)13(16)12(11)8(2)3;1-4-20-14(19)12-8-18(17-16-12)13-6-5-10(15)7-11(13)9(2)3;1-10(2)14-8-12(15)5-6-13(14)11-4-3-7-16-9-11;1-8(2)12-5-10(14)3-4-11(12)9-6-18-19(7-9)13(15,16)17;1-8(2)12-11(5-4-10(14)13(12)15)17-7-9(6-16-17)20(3,18)19;1-9(2)13-5-11(14)3-4-12(13)10-6-15-8-16-7-10;1-9(2)12-8-10(14)5-6-11(12)13-4-3-7-15-16-13;1-7(2)11-9(5-4-8(13)12(11)14)17-6-10(15-16-17)20(3,18)19;1-6(2)10-9(4-3-7(13)11(10)14)17-5-8(12(18)19)15-16-17;1-8(2)10-6-9(13)4-5-11(10)16-7-12(14-15-16)19(3,17)18;1-7(2)9-5-8(13)3-4-11(9)16-6-10(12(17)18)14-15-16;1-8(2)11-6-9(13)4-5-10(11)12-7-16(3)15-14-12;1-8(2)11-7-10(13)6-9-4-5-14(3)12(9)11/h2*3-12H,1-2H3;4-11H,1-3H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;3-10H,1-2H3;3-8H,1-2H3;4-8H,1-3H3;2*3-9H,1-2H3;4-7H,1-3H3;3-6H,1-2H3,(H,18,19);4-8H,1-3H3;3-7H,1-2H3,(H,17,18);4-8H,1-3H3;4-8H,1-3H3 |
| InChIKey | KOOPRYLDIDOMKK-UHFFFAOYSA-N |
| XLogP | 60.22 |
| TPSA | 609.53 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 293 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4378.90 |
| LogP ≤ 5 | 60.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 47 |