About ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate (PubChem CID 66773063) has the molecular formula C29H24Cl2F3N3O4
and a molecular weight of 606.43 g/mol. Its IUPAC name is ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate.
Molecular Properties
| Compound Name | ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate |
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| PubChem CID | 66773063 |
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| Molecular Formula | C29H24Cl2F3N3O4 |
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| Molecular Weight | 606.43 g/mol |
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| Exact Mass | 605.11 |
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| IUPAC Name | ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate |
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| SMILES | CCOC(=O)COc1c(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H24Cl2F3N3O4/c1-3-40-24(38)16-41-27-25(28(39)35-17(2)18-8-12-20(13-9-18)29(32,33)34)36-37(23-7-5-4-6-22(23)31)26(27)19-10-14-21(30)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,35,39)/t17-/m1/s1 |
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| InChIKey | KSTLMJPPBFCCID-QGZVFWFLSA-N |
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| XLogP | 7.30 |
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| TPSA | 82.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.43 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate (CID 66773063) is ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate is CCOC(=O)COc1c(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate?
The InChIKey is KSTLMJPPBFCCID-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24Cl2F3N3O4/c1-3-40-24(38)16-41-27-25(28(39)35-17(2)18-8-12-20(13-9-18)29(32,33)34)36-37(23-7-5-4-6-22(23)31)26(27)19-10-14-21(30)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,35,39)/t17-/m1/s1.
What are the key properties of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate?
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate has a molecular weight of 606.43 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate is sourced from PubChem (CID 66773063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).