C95H104BrI3N19NaO10Zn — CID 157453359
sodium;bromozinc(1+);2-iodopropane;methyl 4-iodo-1H-indazole-6-carboxylate;methyl 4-iodo-1-propan-2-ylindazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazol-6-yl]propan-1-one;5-methyl-2H-pyridin-2-ide;4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylic acid;hydroxide (PubChem CID 157453359) has the molecular formula C95H104BrI3N19NaO10Zn and a molecular weight of 2221.00 g/mol. Its IUPAC name is sodium;bromozinc(1+);2-iodopropane;methyl 4-iodo-1H-indazole-6-carboxylate;methyl 4-iodo-1-propan-2-ylindazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazol-6-yl]propan-1-one;5-methyl-2H-pyridin-2-ide;4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylic acid;hydroxide.
| Compound Name | sodium;bromozinc(1+);2-iodopropane;methyl 4-iodo-1H-indazole-6-carboxylate;methyl 4-iodo-1-propan-2-ylindazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazol-6-yl]propan-1-one;5-methyl-2H-pyridin-2-ide;4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylic acid;hydroxide |
|---|---|
| PubChem CID | 157453359 |
| Molecular Formula | C95H104BrI3N19NaO10Zn |
| Molecular Weight | 2221.00 g/mol |
| Exact Mass | 2217.37 |
| IUPAC Name | sodium;bromozinc(1+);2-iodopropane;methyl 4-iodo-1H-indazole-6-carboxylate;methyl 4-iodo-1-propan-2-ylindazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazol-6-yl]propan-1-one;5-methyl-2H-pyridin-2-ide;4-(5-methyl-2-pyridinyl)-1-propan-2-ylindazole-6-carboxylic acid;hydroxide |
| SMILES | CC(C)I.COC(=O)c1cc(-c2ccc(C)cn2)c2cnn(C(C)C)c2c1.COC(=O)c1cc(I)c2cn[nH]c2c1.COC(=O)c1cc(I)c2cnn(C(C)C)c2c1.Cc1cc[c-]nc1.Cc1ccc(-c2cc(C(=O)CCc3cnc(C)cn3)cc3c2cnn3C(C)C)nc1.Cc1ccc(-c2cc(C(=O)O)cc3c2cnn3C(C)C)nc1.Cc1cnc(CN)cn1.[Na+].[OH-].[Zn+]Br |
| InChI | InChI=1S/C24H25N5O.C18H19N3O2.C17H17N3O2.C12H13IN2O2.C9H7IN2O2.C6H9N3.C6H6N.C3H7I.BrH.Na.H2O.Zn/c1-15(2)29-23-10-18(24(30)8-6-19-13-25-17(4)12-26-19)9-20(21(23)14-28-29)22-7-5-16(3)11-27-22;1-11(2)21-17-8-13(18(22)23-4)7-14(15(17)10-20-21)16-6-5-12(3)9-19-16;1-10(2)20-16-7-12(17(21)22)6-13(14(16)9-19-20)15-5-4-11(3)8-18-15;1-7(2)15-11-5-8(12(16)17-3)4-10(13)9(11)6-14-15;1-14-9(13)5-2-7(10)6-4-11-12-8(6)3-5;1-5-3-9-6(2-7)4-8-5;1-6-3-2-4-7-5-6;1-3(2)4;;;;/h5,7,9-15H,6,8H2,1-4H3;5-11H,1-4H3;4-10H,1-3H3,(H,21,22);4-7H,1-3H3;2-4H,1H3,(H,11,12);3-4H,2,7H2,1H3;2-3,5H,1H3;3H,1-2H3;1H;;1H2;/q;;;;;;-1;;;+1;;+2/p-2 |
| InChIKey | AKDUVZBJGLLHBG-UHFFFAOYSA-L |
| XLogP | 18.26 |
| TPSA | 392.37 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 130 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2221.00 |
| LogP ≤ 5 | 18.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|