2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one
C125H105N31O8S2 — CID 159411710
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one
SMILESCn1c(CCn2nc(-c3ccccn3)ccc2=O)nc2ccccc21.Cn1nc(CCn2nc(-c3ccccn3)ccc2=O)c2ccccc21.O=c1ccc(-c2ccccn2)nn1CCC1=Nc2ccccc2C1.O=c1ccc(-c2ccccn2)nn1CCc1[nH]nc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1cncs1.O=c1ccc(-c2ccccn2)nn1CCc1noc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1nsc2ccccc12
InChIInChI=1S/2C19H17N5O.C19H16N4O.C18H15N5O.C18H14N4O2.C18H14N4OS.C14H12N4OS/c1-23-17-8-3-2-7-16(17)21-18(23)11-13-24-19(25)10-9-15(22-24)14-6-4-5-12-20-14;1-23-18-8-3-2-6-14(18)15(21-23)11-13-24-19(25)10-9-17(22-24)16-7-4-5-12-20-16;24-19-9-8-18(17-7-3-4-11-20-17)22-23(19)12-10-15-13-14-5-1-2-6-16(14)21-15;24-18-9-8-17(16-7-3-4-11-19-16)22-23(18)12-10-15-13-5-1-2-6-14(13)20-21-15;2*23-18-9-8-16(15-6-3-4-11-19-15)20-22(18)12-10-14-13-5-1-2-7-17(13)24-21-14;19-14-5-4-13(12-3-1-2-7-16-12)17-18(14)8-6-11-9-15-10-20-11/h2*2-10,12H,11,13H2,1H3;1-9,11H,10,12-13H2;1-9,11H,10,12H2,(H,20,21);2*1-9,11H,10,12H2;1-5,7,9-10H,6,8H2
InChIKeyLOQRWLGBWNNJPL-UHFFFAOYSA-N
MW2233.56 g/mol
LogP18.17
Rot. Bonds28
About 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one
2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one (PubChem CID 159411710) has the molecular formula C125H105N31O8S2 and a molecular weight of 2233.56 g/mol. Its IUPAC name is 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one.
Molecular Properties
| Compound Name | 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one |
|---|---|
| PubChem CID | 159411710 |
| Molecular Formula | C125H105N31O8S2 |
| Molecular Weight | 2233.56 g/mol |
| Exact Mass | 2231.82 |
| IUPAC Name | 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one |
| SMILES | Cn1c(CCn2nc(-c3ccccn3)ccc2=O)nc2ccccc21.Cn1nc(CCn2nc(-c3ccccn3)ccc2=O)c2ccccc21.O=c1ccc(-c2ccccn2)nn1CCC1=Nc2ccccc2C1.O=c1ccc(-c2ccccn2)nn1CCc1[nH]nc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1cncs1.O=c1ccc(-c2ccccn2)nn1CCc1noc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1nsc2ccccc12 |
| InChI | InChI=1S/2C19H17N5O.C19H16N4O.C18H15N5O.C18H14N4O2.C18H14N4OS.C14H12N4OS/c1-23-17-8-3-2-7-16(17)21-18(23)11-13-24-19(25)10-9-15(22-24)14-6-4-5-12-20-14;1-23-18-8-3-2-6-14(18)15(21-23)11-13-24-19(25)10-9-17(22-24)16-7-4-5-12-20-16;24-19-9-8-18(17-7-3-4-11-20-17)22-23(19)12-10-15-13-14-5-1-2-6-16(14)21-15;24-18-9-8-17(16-7-3-4-11-19-16)22-23(18)12-10-15-13-5-1-2-6-14(13)20-21-15;2*23-18-9-8-16(15-6-3-4-11-19-15)20-22(18)12-10-14-13-5-1-2-7-17(13)24-21-14;19-14-5-4-13(12-3-1-2-7-16-12)17-18(14)8-6-11-9-15-10-20-11/h2*2-10,12H,11,13H2,1H3;1-9,11H,10,12-13H2;1-9,11H,10,12H2,(H,20,21);2*1-9,11H,10,12H2;1-5,7,9-10H,6,8H2 |
| InChIKey | LOQRWLGBWNNJPL-UHFFFAOYSA-N |
| XLogP | 18.17 |
| TPSA | 462.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 166 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2233.56 |
| LogP ≤ 5 | 18.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one (CID 159411710) is 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one is Cn1c(CCn2nc(-c3ccccn3)ccc2=O)nc2ccccc21.Cn1nc(CCn2nc(-c3ccccn3)ccc2=O)c2ccccc21.O=c1ccc(-c2ccccn2)nn1CCC1=Nc2ccccc2C1.O=c1ccc(-c2ccccn2)nn1CCc1[nH]nc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1cncs1.O=c1ccc(-c2ccccn2)nn1CCc1noc2ccccc12.O=c1ccc(-c2ccccn2)nn1CCc1nsc2ccccc12.
What is the InChIKey of 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one?
The InChIKey is LOQRWLGBWNNJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17N5O.C19H16N4O.C18H15N5O.C18H14N4O2.C18H14N4OS.C14H12N4OS/c1-23-17-8-3-2-7-16(17)21-18(23)11-13-24-19(25)10-9-15(22-24)14-6-4-5-12-20-14;1-23-18-8-3-2-6-14(18)15(21-23)11-13-24-19(25)10-9-17(22-24)16-7-4-5-12-20-16;24-19-9-8-18(17-7-3-4-11-20-17)22-23(19)12-10-15-13-14-5-1-2-6-16(14)21-15;24-18-9-8-17(16-7-3-4-11-19-16)22-23(18)12-10-15-13-5-1-2-6-14(13)20-21-15;2*23-18-9-8-16(15-6-3-4-11-19-15)20-22(18)12-10-14-13-5-1-2-7-17(13)24-21-14;19-14-5-4-13(12-3-1-2-7-16-12)17-18(14)8-6-11-9-15-10-20-11/h2*2-10,12H,11,13H2,1H3;1-9,11H,10,12-13H2;1-9,11H,10,12H2,(H,20,21);2*1-9,11H,10,12H2;1-5,7,9-10H,6,8H2.
What are the key properties of 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one?
2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one has a molecular weight of 2233.56 g/mol, XLogP of 18.17, 28 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-benzothiazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1,2-benzoxazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(2H-indazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(3H-indol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;2-[2-(1-methylindazol-3-yl)ethyl]-6-pyridin-2-ylpyridazin-3-one;6-pyridin-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 159411710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159411710 — identifiers, structure, computed properties (public domain)
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