About [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate
[(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate (PubChem CID 156788534) has the molecular formula C22H26F3N3O2Si
and a molecular weight of 449.55 g/mol. Its IUPAC name is [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 156788534 |
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| Molecular Formula | C22H26F3N3O2Si |
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| Molecular Weight | 449.55 g/mol |
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| Exact Mass | 449.17 |
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| IUPAC Name | [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate |
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| SMILES | Cn1nc(C(F)(F)F)cc1/C(OC(=O)C(C)(C)C)=C(\C#N)c1ccc([Si](C)(C)C)cc1 |
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| InChI | InChI=1S/C22H26F3N3O2Si/c1-21(2,3)20(29)30-19(17-12-18(22(23,24)25)27-28(17)4)16(13-26)14-8-10-15(11-9-14)31(5,6)7/h8-12H,1-7H3/b19-16- |
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| InChIKey | BDZTZNWUHDLCPG-MNDPQUGUSA-N |
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| XLogP | 4.97 |
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| TPSA | 67.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 449.55 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate (CID 156788534) is [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate is Cn1nc(C(F)(F)F)cc1/C(OC(=O)C(C)(C)C)=C(\C#N)c1ccc([Si](C)(C)C)cc1.
What is the InChIKey of [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is BDZTZNWUHDLCPG-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H26F3N3O2Si/c1-21(2,3)20(29)30-19(17-12-18(22(23,24)25)27-28(17)4)16(13-26)14-8-10-15(11-9-14)31(5,6)7/h8-12H,1-7H3/b19-16-.
What are the key properties of [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate?
[(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 449.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-trimethylsilylphenyl)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 156788534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).