C86H97Cl6N43O6 — CID 158521208
3-[(aminomethylideneamino)methylideneamino]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;azane;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(hydrazinylmethylideneamino)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-imidazol-1-ylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(tetrazol-2-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-1-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-2-yl)acetamide (PubChem CID 158521208) has the molecular formula C86H97Cl6N43O6 and a molecular weight of 2041.73 g/mol. Its IUPAC name is 3-[(aminomethylideneamino)methylideneamino]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;azane;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(hydrazinylmethylideneamino)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-imidazol-1-ylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(tetrazol-2-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-1-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-2-yl)acetamide.
| Compound Name | 3-[(aminomethylideneamino)methylideneamino]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;azane;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(hydrazinylmethylideneamino)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-imidazol-1-ylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(tetrazol-2-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-1-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-2-yl)acetamide |
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| PubChem CID | 158521208 |
| Molecular Formula | C86H97Cl6N43O6 |
| Molecular Weight | 2041.73 g/mol |
| Exact Mass | 2037.67 |
| IUPAC Name | 3-[(aminomethylideneamino)methylideneamino]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;azane;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(hydrazinylmethylideneamino)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-imidazol-1-ylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(tetrazol-2-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-1-yl)acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(triazol-2-yl)acetamide |
| SMILES | CCN(C(=O)CC/N=C/N=C/N)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CC/N=C/NN)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCn1ccnc1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)Cn1ccnn1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)Cn1nccn1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)Cn1ncnn1)c1cn(-c2cccnc2)nc1Cl.N |
| InChI | InChI=1S/C16H17ClN6O.C15H18ClN7O.2C14H14ClN7O.C14H18ClN7O.C13H13ClN8O.H3N/c1-2-22(15(24)5-8-21-9-7-19-12-21)14-11-23(20-16(14)17)13-4-3-6-18-10-13;1-2-22(14(24)5-7-19-11-20-10-17)13-9-23(21-15(13)16)12-4-3-6-18-8-12;1-2-21(13(23)10-20-7-6-17-19-20)12-9-22(18-14(12)15)11-4-3-5-16-8-11;1-2-20(13(23)10-22-17-6-7-18-22)12-9-21(19-14(12)15)11-4-3-5-16-8-11;1-2-21(13(23)5-7-18-10-19-16)12-9-22(20-14(12)15)11-4-3-6-17-8-11;1-2-20(12(23)8-22-17-9-16-19-22)11-7-21(18-13(11)14)10-4-3-5-15-6-10;/h3-4,6-7,9-12H,2,5,8H2,1H3;3-4,6,8-11H,2,5,7H2,1H3,(H2,17,19,20);2*3-9H,2,10H2,1H3;3-4,6,8-10H,2,5,7,16H2,1H3,(H,18,19);3-7,9H,2,8H2,1H3;1H3 |
| InChIKey | UXDCQXDEAZJVFI-UHFFFAOYSA-N |
| XLogP | 9.65 |
| TPSA | 565.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 141 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2041.73 |
| LogP ≤ 5 | 9.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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