About ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093374) has the molecular formula C28H26F3N5O4
and a molecular weight of 553.54 g/mol. Its IUPAC name is ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate |
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| PubChem CID | 46093374 |
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| Molecular Formula | C28H26F3N5O4 |
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| Molecular Weight | 553.54 g/mol |
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| Exact Mass | 553.19 |
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| IUPAC Name | ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate |
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| SMILES | CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)oc4C(F)(F)F)CC3)cc2)n(-c2ccccn2)n1 |
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| InChI | InChI=1S/C28H26F3N5O4/c1-3-39-27(38)22-17-23(36(33-22)24-6-4-5-11-32-24)19-7-9-20(10-8-19)34-12-14-35(15-13-34)26(37)21-16-18(2)40-25(21)28(29,30)31/h4-11,16-17H,3,12-15H2,1-2H3 |
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| InChIKey | GBUZGQZJOWZUBT-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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| TPSA | 93.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.54 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093374) is ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)oc4C(F)(F)F)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is GBUZGQZJOWZUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-3-39-27(38)22-17-23(36(33-22)24-6-4-5-11-32-24)19-7-9-20(10-8-19)34-12-14-35(15-13-34)26(37)21-16-18(2)40-25(21)28(29,30)31/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 553.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).