About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3922322) has the molecular formula C22H17ClF3N3O3S
and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
Molecular Properties
| Compound Name | 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone |
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| PubChem CID | 3922322 |
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| Molecular Formula | C22H17ClF3N3O3S |
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| Molecular Weight | 495.91 g/mol |
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| Exact Mass | 495.06 |
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| IUPAC Name | 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone |
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| SMILES | COc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)C(c3ccco3)C2)cc1 |
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| InChI | InChI=1S/C22H17ClF3N3O3S/c1-31-15-6-4-13(5-7-15)17-10-18(19-3-2-8-32-19)29(28-17)20(30)12-33-21-16(23)9-14(11-27-21)22(24,25)26/h2-9,11,18H,10,12H2,1H3 |
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| InChIKey | FCYNBYONCHPRGN-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 67.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.91 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3922322) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FCYNBYONCHPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3S/c1-31-15-6-4-13(5-7-15)17-10-18(19-3-2-8-32-19)29(28-17)20(30)12-33-21-16(23)9-14(11-27-21)22(24,25)26/h2-9,11,18H,10,12H2,1H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 495.91 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3922322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).