C95H75N39O21S — CID 161181525
4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 161181525) has the molecular formula C95H75N39O21S and a molecular weight of 2130.96 g/mol. Its IUPAC name is 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate.
| Compound Name | 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate |
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| PubChem CID | 161181525 |
| Molecular Formula | C95H75N39O21S |
| Molecular Weight | 2130.96 g/mol |
| Exact Mass | 2129.57 |
| IUPAC Name | 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate |
| SMILES | CC(=O)Nc1ccccc1-c1c(C(=O)O)c(O)[nH]c(=O)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ncccn1.COC(=O)c1cnn(C)c1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O.Cc1c(C(N)=O)c(O)n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.Cc1nn(-c2ccccc2)c(/N=N/c2cc(C#N)c(O)n(-c3ccncn3)c2=O)c1C(N)=O.Cc1nn(-c2ccccn2)c(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)c1C(=O)O |
| InChI | InChI=1S/C22H18N8O7S.2C21H15N9O3.C18H15N7O4.C13H12N6O4/c1-11(31)26-13-7-4-3-6-12(13)15-16(21(34)35)19(32)27-20(33)17(15)28-29-18-14(38(2,36)37)10-25-30(18)22-23-8-5-9-24-22;1-12-15(17(23)31)19(32)29(14-6-3-2-4-7-14)20(33)16(12)27-28-18-13(10-22)11-26-30(18)21-24-8-5-9-25-21;1-12-17(18(23)31)19(30(28-12)14-5-3-2-4-6-14)27-26-15-9-13(10-22)20(32)29(21(15)33)16-7-8-24-11-25-16;1-9-11(8-19)16(26)24(3)17(27)14(9)21-22-15-13(18(28)29)10(2)23-25(15)12-6-4-5-7-20-12;1-6-7(4-14)11(20)16-12(21)9(6)17-18-10-8(13(22)23-3)5-15-19(10)2/h3-10H,1-2H3,(H,26,31)(H,34,35)(H2,27,32,33);2*2-9,11,32H,1H3,(H2,23,31);4-7,26H,1-3H3,(H,28,29);5H,1-3H3,(H2,16,20,21)/b29-28+;28-27+;27-26+;22-21+;18-17+ |
| InChIKey | FMZGSAREFBOUHO-MZCUHJFQSA-N |
| XLogP | 10.09 |
| TPSA | 881.28 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2130.96 |
| LogP ≤ 5 | 10.09 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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