About methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate
methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate (PubChem CID 88850134) has the molecular formula C20H9ClF7N5O3
and a molecular weight of 535.76 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate |
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| PubChem CID | 88850134 |
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| Molecular Formula | C20H9ClF7N5O3 |
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| Molecular Weight | 535.76 g/mol |
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| Exact Mass | 535.03 |
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| IUPAC Name | methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate |
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| SMILES | COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1C(F)(F)F |
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| InChI | InChI=1S/C20H9ClF7N5O3/c1-35-17(34)13-14(12-9(21)3-2-4-10(12)22)32-36-15(13)8-7-30-33(16(8)20(26,27)28)18-29-6-5-11(31-18)19(23,24)25/h2-7H,1H3 |
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| InChIKey | NXDNDEQPSPIWGH-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 95.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.76 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate (CID 88850134) is methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1C(F)(F)F.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is NXDNDEQPSPIWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF7N5O3/c1-35-17(34)13-14(12-9(21)3-2-4-10(12)22)32-36-15(13)8-7-30-33(16(8)20(26,27)28)18-29-6-5-11(31-18)19(23,24)25/h2-7H,1H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 535.76 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-5-[5-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 88850134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).