About propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (PubChem CID 88853267) has the molecular formula C23H15Cl2F4N3O3
and a molecular weight of 528.29 g/mol. Its IUPAC name is propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate |
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| PubChem CID | 88853267 |
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| Molecular Formula | C23H15Cl2F4N3O3 |
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| Molecular Weight | 528.29 g/mol |
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| Exact Mass | 527.04 |
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| IUPAC Name | propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate |
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| SMILES | CC(C)OC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F |
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| InChI | InChI=1S/C23H15Cl2F4N3O3/c1-11(2)34-22(33)18-19(17-14(25)7-5-8-15(17)26)31-35-20(18)12-10-30-32(21(12)23(27,28)29)16-9-4-3-6-13(16)24/h3-11H,1-2H3 |
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| InChIKey | FDKMBTAZFYZXRC-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 70.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 |
|---|
| MW ≤ 500 | 528.29 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (CID 88853267) is propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is CC(C)OC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F.
What is the InChIKey of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is FDKMBTAZFYZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N3O3/c1-11(2)34-22(33)18-19(17-14(25)7-5-8-15(17)26)31-35-20(18)12-10-30-32(21(12)23(27,28)29)16-9-4-3-6-13(16)24/h3-11H,1-2H3.
What are the key properties of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 528.29 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 88853267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).