C82H106BCl6IN20O12 — CID 167675828
2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;4-[4-chloro-6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-5-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;2-iodoethanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167675828) has the molecular formula C82H106BCl6IN20O12 and a molecular weight of 1914.31 g/mol. Its IUPAC name is 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;4-[4-chloro-6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-5-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;2-iodoethanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
| Compound Name | 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;4-[4-chloro-6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-5-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;2-iodoethanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
|---|---|
| PubChem CID | 167675828 |
| Molecular Formula | C82H106BCl6IN20O12 |
| Molecular Weight | 1914.31 g/mol |
| Exact Mass | 1910.56 |
| IUPAC Name | 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;4-[4-chloro-6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-5-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;2-iodoethanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
| SMILES | CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Clc1cc(-c2ccn[nH]2)nc(N2CCOCC2)c1.Clc1cc(-c2ccnn2C2CCCCO2)nc(N2CCOCC2)c1.Clc1cc(Cl)nc(N2CCOCC2)c1.OCCI.OCCn1ccc(-c2cc(Cl)cc(N3CCOCC3)n2)n1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1 |
| InChI | InChI=1S/C17H21ClN4O2.C14H23BN2O3.2C14H17ClN4O2.C12H13ClN4O.C9H10Cl2N2O.C2H5IO/c18-13-11-14(20-16(12-13)21-6-9-23-10-7-21)15-4-5-19-22(15)17-3-1-2-8-24-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;15-11-9-12(13-1-2-16-19(13)3-6-20)17-14(10-11)18-4-7-21-8-5-18;15-11-9-13(12-1-2-19(17-12)3-6-20)16-14(10-11)18-4-7-21-8-5-18;13-9-7-11(10-1-2-14-16-10)15-12(8-9)17-3-5-18-6-4-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;3-1-2-4/h4-5,11-12,17H,1-3,6-10H2;8-9,12H,5-7,10H2,1-4H3;2*1-2,9-10,20H,3-8H2;1-2,7-8H,3-6H2,(H,14,16);5-6H,1-4H2;4H,1-2H2 |
| InChIKey | UUJVFSJNYZRZPX-UHFFFAOYSA-N |
| XLogP | 12.47 |
| TPSA | 324.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 122 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.31 |
| LogP ≤ 5 | 12.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|