C62H63N21Na2O14S2 — CID 161478501
disodium;2-hydroxy-1-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrazol-5-yl]ethanone;4-(6-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(6-methylpyrazin-2-yl)pyrazole-5-carboxylate;1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-5-carboxylic acid (PubChem CID 161478501) has the molecular formula C62H63N21Na2O14S2 and a molecular weight of 1436.43 g/mol. Its IUPAC name is disodium;2-hydroxy-1-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrazol-5-yl]ethanone;4-(6-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(6-methylpyrazin-2-yl)pyrazole-5-carboxylate;1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-5-carboxylic acid.
| Compound Name | disodium;2-hydroxy-1-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrazol-5-yl]ethanone;4-(6-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(6-methylpyrazin-2-yl)pyrazole-5-carboxylate;1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-5-carboxylic acid |
|---|---|
| PubChem CID | 161478501 |
| Molecular Formula | C62H63N21Na2O14S2 |
| Molecular Weight | 1436.43 g/mol |
| Exact Mass | 1435.41 |
| IUPAC Name | disodium;2-hydroxy-1-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrazol-5-yl]ethanone;4-(6-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(6-methylpyrazin-2-yl)pyrazole-5-carboxylate;1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-5-carboxylic acid |
| SMILES | COc1cccc(-c2cnn(C)c2C(=O)CO)n1.COc1cccc(-c2cnn(C)c2C(=O)[O-])n1.Cc1cncc(-c2cnn(C)c2C(=O)CO)n1.Cc1cncc(-c2cnn(C)c2C(=O)[O-])n1.Cc1nc(-c2cnn(C)c2C(=O)CO)cs1.Cc1nnc(-c2cnn(C)c2C(=O)O)s1.[Na+].[Na+] |
| InChI | InChI=1S/C12H13N3O3.C11H12N4O2.C11H11N3O3.C10H10N4O2.C10H11N3O2S.C8H8N4O2S.2Na/c1-15-12(10(17)7-16)8(6-13-15)9-4-3-5-11(14-9)18-2;1-7-3-12-5-9(14-7)8-4-13-15(2)11(8)10(17)6-16;1-14-10(11(15)16)7(6-12-14)8-4-3-5-9(13-8)17-2;1-6-3-11-5-8(13-6)7-4-12-14(2)9(7)10(15)16;1-6-12-8(5-16-6)7-3-11-13(2)10(7)9(15)4-14;1-4-10-11-7(15-4)5-3-9-12(2)6(5)8(13)14;;/h3-6,16H,7H2,1-2H3;3-5,16H,6H2,1-2H3;3-6H,1-2H3,(H,15,16);3-5H,1-2H3,(H,15,16);3,5,14H,4H2,1-2H3;3H,1-2H3,(H,13,14);;/q;;;;;;2*+1/p-2 |
| InChIKey | WEAPWUXQPWWUFI-UHFFFAOYSA-L |
| XLogP | -3.59 |
| TPSA | 470.85 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 101 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1436.43 |
| LogP ≤ 5 | -3.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |