2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone
C74H80ClN15O8 — CID 158134711
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone
SMILESCC(C)OCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COC1CCCCC1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1ccc(Cl)nn1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1cccnc1)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C20H25N3O2.C19H18N4O2.C18H16ClN5O2.C17H21N3O2/c24-19(14-25-16-9-5-2-6-10-16)23-12-11-18-17(13-23)20(22-21-18)15-7-3-1-4-8-15;24-18(13-25-15-7-4-9-20-11-15)23-10-8-17-16(12-23)19(22-21-17)14-5-2-1-3-6-14;19-15-6-7-16(22-21-15)26-11-17(25)24-9-8-14-13(10-24)18(23-20-14)12-4-2-1-3-5-12;1-12(2)22-11-16(21)20-9-8-15-14(10-20)17(19-18-15)13-6-4-3-5-7-13/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,21,22);1-7,9,11H,8,10,12-13H2,(H,21,22);1-7H,8-11H2,(H,20,23);3-7,12H,8-11H2,1-2H3,(H,18,19)
InChIKeyFTFALTOIWYIDGC-UHFFFAOYSA-N
MW1343.00 g/mol
LogP10.62
Rot. Bonds16
About 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone
2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone (PubChem CID 158134711) has the molecular formula C74H80ClN15O8 and a molecular weight of 1343.00 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone.
Molecular Properties
| Compound Name | 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone |
|---|---|
| PubChem CID | 158134711 |
| Molecular Formula | C74H80ClN15O8 |
| Molecular Weight | 1343.00 g/mol |
| Exact Mass | 1341.60 |
| IUPAC Name | 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone |
| SMILES | CC(C)OCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COC1CCCCC1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1ccc(Cl)nn1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1cccnc1)N1CCc2[nH]nc(-c3ccccc3)c2C1 |
| InChI | InChI=1S/C20H25N3O2.C19H18N4O2.C18H16ClN5O2.C17H21N3O2/c24-19(14-25-16-9-5-2-6-10-16)23-12-11-18-17(13-23)20(22-21-18)15-7-3-1-4-8-15;24-18(13-25-15-7-4-9-20-11-15)23-10-8-17-16(12-23)19(22-21-17)14-5-2-1-3-6-14;19-15-6-7-16(22-21-15)26-11-17(25)24-9-8-14-13(10-24)18(23-20-14)12-4-2-1-3-5-12;1-12(2)22-11-16(21)20-9-8-15-14(10-20)17(19-18-15)13-6-4-3-5-7-13/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,21,22);1-7,9,11H,8,10,12-13H2,(H,21,22);1-7H,8-11H2,(H,20,23);3-7,12H,8-11H2,1-2H3,(H,18,19) |
| InChIKey | FTFALTOIWYIDGC-UHFFFAOYSA-N |
| XLogP | 10.62 |
| TPSA | 271.55 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1343.00 |
| LogP ≤ 5 | 10.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone?
The IUPAC name of 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone (CID 158134711) is 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone is CC(C)OCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COC1CCCCC1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1ccc(Cl)nn1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(COc1cccnc1)N1CCc2[nH]nc(-c3ccccc3)c2C1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone?
The InChIKey is FTFALTOIWYIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C19H18N4O2.C18H16ClN5O2.C17H21N3O2/c24-19(14-25-16-9-5-2-6-10-16)23-12-11-18-17(13-23)20(22-21-18)15-7-3-1-4-8-15;24-18(13-25-15-7-4-9-20-11-15)23-10-8-17-16(12-23)19(22-21-17)14-5-2-1-3-6-14;19-15-6-7-16(22-21-15)26-11-17(25)24-9-8-14-13(10-24)18(23-20-14)12-4-2-1-3-5-12;1-12(2)22-11-16(21)20-9-8-15-14(10-20)17(19-18-15)13-6-4-3-5-7-13/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,21,22);1-7,9,11H,8,10,12-13H2,(H,21,22);1-7H,8-11H2,(H,20,23);3-7,12H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone?
2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone has a molecular weight of 1343.00 g/mol, XLogP of 10.62, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-3-yl)oxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;2-cyclohexyloxy-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-propan-2-yloxyethanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 158134711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158134711 — identifiers, structure, computed properties (public domain)
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