About ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1129768) has the molecular formula C19H20F3N3O4S
and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate |
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| PubChem CID | 1129768 |
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| Molecular Formula | C19H20F3N3O4S |
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| Molecular Weight | 443.45 g/mol |
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| Exact Mass | 443.11 |
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| IUPAC Name | ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate |
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| SMILES | CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc(C(C)=O)c1C |
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| InChI | InChI=1S/C19H20F3N3O4S/c1-4-29-18(28)14-9(2)15(10(3)26)30-17(14)23-13(27)8-25-12-7-5-6-11(12)16(24-25)19(20,21)22/h4-8H2,1-3H3,(H,23,27) |
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| InChIKey | ZYHMMZKXEPBCHZ-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 90.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.45 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 1129768) is ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZYHMMZKXEPBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-4-29-18(28)14-9(2)15(10(3)26)30-17(14)23-13(27)8-25-12-7-5-6-11(12)16(24-25)19(20,21)22/h4-8H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).