C97H78F9N17O11 — CID 161417873
3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 161417873) has the molecular formula C97H78F9N17O11 and a molecular weight of 1828.78 g/mol. Its IUPAC name is 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole.
| Compound Name | 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole |
|---|---|
| PubChem CID | 161417873 |
| Molecular Formula | C97H78F9N17O11 |
| Molecular Weight | 1828.78 g/mol |
| Exact Mass | 1827.59 |
| IUPAC Name | 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole |
| SMILES | C=Cc1nn(C)c2ccc(C(=O)O)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)OCC)c(OC)c12.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3ccc(C(F)(F)F)cc3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(C(F)(F)F)c3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cncc(CO)c3)c2c1OC.[C-]#[N+]c1ccc2n[nH]c(/C=C/c3ccccc3C(F)(F)F)c2c1OC |
| InChI | InChI=1S/3C18H12F3N3O.C17H14N4O2.C14H16N2O3.C12H12N2O3/c1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-5-11-3-6-12(7-4-11)18(19,20)21;1-22-15-9-8-14-16(17(15)25-2)13(23-24-14)7-6-11-4-3-5-12(10-11)18(19,20)21;1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-7-11-5-3-4-6-12(11)18(19,20)21;1-18-15-6-5-14-16(17(15)23-2)13(20-21-14)4-3-11-7-12(10-22)9-19-8-11;1-5-10-12-11(16(3)15-10)8-7-9(13(12)18-4)14(17)19-6-2;1-4-8-10-9(14(2)13-8)6-5-7(12(15)16)11(10)17-3/h3*3-10H,2H3,(H,23,24);3-9,22H,10H2,2H3,(H,20,21);5,7-8H,1,6H2,2-4H3;4-6H,1H2,2-3H3,(H,15,16)/b8-5+;7-6+;8-7+;4-3+;; |
| InChIKey | VWICAYANKPJDPA-KBJKYFDWSA-N |
| XLogP | 23.44 |
| TPSA | 319.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1828.78 |
| LogP ≤ 5 | 23.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|