About dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 56693530) has the molecular formula C20H23ClF3N3O5S
and a molecular weight of 509.93 g/mol. Its IUPAC name is dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
Molecular Properties
| Compound Name | dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate |
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| PubChem CID | 56693530 |
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| Molecular Formula | C20H23ClF3N3O5S |
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| Molecular Weight | 509.93 g/mol |
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| Exact Mass | 509.10 |
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| IUPAC Name | dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate |
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| SMILES | Cc1c(C(=O)OC(C)C)sc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1C(=O)OC(C)C |
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| InChI | InChI=1S/C20H23ClF3N3O5S/c1-8(2)31-18(29)13-10(5)15(19(30)32-9(3)4)33-17(13)25-12(28)7-27-11(6)14(21)16(26-27)20(22,23)24/h8-9H,7H2,1-6H3,(H,25,28) |
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| InChIKey | URBLRIVJWICXMS-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.93 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 56693530) is dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is URBLRIVJWICXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O5S/c1-8(2)31-18(29)13-10(5)15(19(30)32-9(3)4)33-17(13)25-12(28)7-27-11(6)14(21)16(26-27)20(22,23)24/h8-9H,7H2,1-6H3,(H,25,28).
What are the key properties of dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 509.93 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 56693530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).