About carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (PubChem CID 159474567) has the molecular formula C22H17F4N5O2S2
and a molecular weight of 523.54 g/mol. Its IUPAC name is carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.
Molecular Properties
| Compound Name | carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole |
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| PubChem CID | 159474567 |
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| Molecular Formula | C22H17F4N5O2S2 |
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| Molecular Weight | 523.54 g/mol |
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| Exact Mass | 523.08 |
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| IUPAC Name | carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole |
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| SMILES | Cc1nn(-c2nc(-c3cnc(C(F)(F)F)nc3)c(SC(C)C)s2)cc1-c1cccc(F)c1.O=C=O |
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| InChI | InChI=1S/C21H17F4N5S2.CO2/c1-11(2)31-18-17(14-8-26-19(27-9-14)21(23,24)25)28-20(32-18)30-10-16(12(3)29-30)13-5-4-6-15(22)7-13;2-1-3/h4-11H,1-3H3; |
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| InChIKey | LWFIOHOPWHWYJT-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 90.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.54 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The IUPAC name of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (CID 159474567) is carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.
What is the SMILES notation for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The canonical SMILES for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is Cc1nn(-c2nc(-c3cnc(C(F)(F)F)nc3)c(SC(C)C)s2)cc1-c1cccc(F)c1.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The InChIKey is LWFIOHOPWHWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5S2.CO2/c1-11(2)31-18-17(14-8-26-19(27-9-14)21(23,24)25)28-20(32-18)30-10-16(12(3)29-30)13-5-4-6-15(22)7-13;2-1-3/h4-11H,1-3H3;.
What are the key properties of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole has a molecular weight of 523.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is sourced from PubChem (CID 159474567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).