About 2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19268198) has the molecular formula C17H17BrF3N3O5S
and a molecular weight of 512.30 g/mol. Its IUPAC name is 2-O-methyl 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-methyl 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 | 19268198 |
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| Molecular Formula | C17H17BrF3N3O5S |
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| Molecular Weight | 512.30 g/mol |
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| Exact Mass | 511.00 |
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| IUPAC Name | 2-O-methyl 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)OC)c1C |
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| InChI | InChI=1S/C17H17BrF3N3O5S/c1-5-6-29-15(26)8-7(2)11(16(27)28-4)30-14(8)22-13(25)10-9(18)12(17(19,20)21)24(3)23-10/h5-6H2,1-4H3,(H,22,25) |
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| InChIKey | QKDLSXPGNVDBKN-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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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 | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.30 |
| LogP ≤ 5 | 4.18 |
| 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-methyl 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-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19268198) is 2-O-methyl 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-methyl 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-methyl 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)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QKDLSXPGNVDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O5S/c1-5-6-29-15(26)8-7(2)11(16(27)28-4)30-14(8)22-13(25)10-9(18)12(17(19,20)21)24(3)23-10/h5-6H2,1-4H3,(H,22,25).
What are the key properties of 2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 512.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19268198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).