About 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19268197) has the molecular formula C18H19BrF3N3O5S
and a molecular weight of 526.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
Molecular Properties
| Compound Name | 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate |
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| PubChem CID | 19268197 |
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| Molecular Formula | C18H19BrF3N3O5S |
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| Molecular Weight | 526.33 g/mol |
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| Exact Mass | 525.02 |
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| IUPAC Name | 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate |
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| SMILES | CCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)sc(C(=O)OCC)c1C |
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| InChI | InChI=1S/C18H19BrF3N3O5S/c1-5-7-30-16(27)9-8(3)12(17(28)29-6-2)31-15(9)23-14(26)11-10(19)13(18(20,21)22)25(4)24-11/h5-7H2,1-4H3,(H,23,26) |
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| InChIKey | DNMWYUGWVDRESU-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.33 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19268197) is 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DNMWYUGWVDRESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O5S/c1-5-7-30-16(27)9-8(3)12(17(28)29-6-2)31-15(9)23-14(26)11-10(19)13(18(20,21)22)25(4)24-11/h5-7H2,1-4H3,(H,23,26).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 526.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19268197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).