About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852128) has the molecular formula C23H20ClF6N3O3
and a molecular weight of 535.87 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate |
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| PubChem CID | 19852128 |
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| Molecular Formula | C23H20ClF6N3O3 |
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| Molecular Weight | 535.87 g/mol |
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| Exact Mass | 535.11 |
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| IUPAC Name | ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate |
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| SMILES | CCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2C)N=C1c1ccc(C(F)(F)F)c(Cl)c1 |
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| InChI | InChI=1S/C23H20ClF6N3O3/c1-4-36-19(34)21(3)11-33(20(35)31-17-8-6-14(9-12(17)2)22(25,26)27)32-18(21)13-5-7-15(16(24)10-13)23(28,29)30/h5-10H,4,11H2,1-3H3,(H,31,35) |
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| InChIKey | PDKLGTSDARWXIG-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 71.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 535.87 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852128) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2C)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is PDKLGTSDARWXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O3/c1-4-36-19(34)21(3)11-33(20(35)31-17-8-6-14(9-12(17)2)22(25,26)27)32-18(21)13-5-7-15(16(24)10-13)23(28,29)30/h5-10H,4,11H2,1-3H3,(H,31,35).
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 535.87 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).