About [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate
[(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate (PubChem CID 58083484) has the molecular formula C24H30FN3O2
and a molecular weight of 411.52 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 58083484 |
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| Molecular Formula | C24H30FN3O2 |
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| Molecular Weight | 411.52 g/mol |
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| Exact Mass | 411.23 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate |
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| SMILES | [C-]#[N+]/C(=C(/OC(=O)C(C)(C)C)c1c(F)c(C)nn1CC)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C24H30FN3O2/c1-10-28-20(18(25)15(2)27-28)21(30-22(29)24(6,7)8)19(26-9)16-11-13-17(14-12-16)23(3,4)5/h11-14H,10H2,1-8H3/b21-19+ |
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| InChIKey | LSEKNNVQSVOGKX-XUTLUUPISA-N |
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| XLogP | 5.98 |
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| TPSA | 48.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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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 | 411.52 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate (CID 58083484) is [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate is [C-]#[N+]/C(=C(/OC(=O)C(C)(C)C)c1c(F)c(C)nn1CC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate?
The InChIKey is LSEKNNVQSVOGKX-XUTLUUPISA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-10-28-20(18(25)15(2)27-28)21(30-22(29)24(6,7)8)19(26-9)16-11-13-17(14-12-16)23(3,4)5/h11-14H,10H2,1-8H3/b21-19+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate?
[(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate has a molecular weight of 411.52 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-1-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-2-isocyanoethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58083484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).