About 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one
2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one (PubChem CID 157046570) has the molecular formula C24H26ClFN8O
and a molecular weight of 496.98 g/mol. Its IUPAC name is 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one.
Molecular Properties
| Compound Name | 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one |
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| PubChem CID | 157046570 |
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| Molecular Formula | C24H26ClFN8O |
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| Molecular Weight | 496.98 g/mol |
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| Exact Mass | 496.19 |
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| IUPAC Name | 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one |
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| SMILES | CCc1nccn1C1CCN(c2cnn(Cc3c(C)nnn3-c3ccc(Cl)cc3F)c(=O)c2)CC1 |
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| InChI | InChI=1S/C24H26ClFN8O/c1-3-23-27-8-11-32(23)18-6-9-31(10-7-18)19-13-24(35)33(28-14-19)15-22-16(2)29-30-34(22)21-5-4-17(25)12-20(21)26/h4-5,8,11-14,18H,3,6-7,9-10,15H2,1-2H3 |
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| InChIKey | GDSNUIZZZXOZFE-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 86.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.98 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one (CID 157046570) is 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one is CCc1nccn1C1CCN(c2cnn(Cc3c(C)nnn3-c3ccc(Cl)cc3F)c(=O)c2)CC1.
What is the InChIKey of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is GDSNUIZZZXOZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN8O/c1-3-23-27-8-11-32(23)18-6-9-31(10-7-18)19-13-24(35)33(28-14-19)15-22-16(2)29-30-34(22)21-5-4-17(25)12-20(21)26/h4-5,8,11-14,18H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one?
2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 496.98 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 157046570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).