C93H109BCl5IN18NaO25P — CID 167641559
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride (PubChem CID 167641559) has the molecular formula C93H109BCl5IN18NaO25P and a molecular weight of 2248.95 g/mol. Its IUPAC name is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride.
| Compound Name | sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 167641559 |
| Molecular Formula | C93H109BCl5IN18NaO25P |
| Molecular Weight | 2248.95 g/mol |
| Exact Mass | 2245.51 |
| IUPAC Name | sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride |
| SMILES | C.C.CCOC(=O)c1cn(C)nc1-c1ccoc1.CCOC(=O)c1cn(C)nc1-c1ccoc1Cl.CCOC(=O)c1cn(C)nc1I.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)O)c(-c2ccoc2Cl)n1.NC(=O)C(O)C(N)Cc1ccccc1.OB(O)c1ccoc1.[2H]CP.[Na+].[OH-] |
| InChI | InChI=1S/C19H19ClN4O4.C19H17ClN4O4.C11H11ClN2O3.C11H12N2O3.C10H14N2O2.C9H7ClN2O3.C7H9IN2O2.C4H5BO3.CH5P.2CH4.ClH.Na.H2O/c2*1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11;1-3-16-11(15)8-6-14(2)13-9(8)7-4-5-17-10(7)12;1-3-16-11(14)9-6-13(2)12-10(9)8-4-5-15-7-8;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-12-4-6(9(13)14)7(11-12)5-2-3-15-8(5)10;1-3-12-7(11)5-4-10(2)9-6(5)8;6-5(7)4-1-2-8-3-4;1-2;;;;;/h2-8,10,14,16,25H,9H2,1H3,(H2,21,26)(H,22,27);2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-5,8-9,13H,6,11H2,(H2,12,14);2-4H,1H3,(H,13,14);4H,3H2,1-2H3;1-3,6-7H;2H2,1H3;2*1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;;; |
| InChIKey | AZRHODCXMLRUDB-AUGUZFSVSA-M |
| XLogP | 8.22 |
| TPSA | 643.44 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2248.95 |
| LogP ≤ 5 | 8.22 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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