About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate (PubChem CID 155243145) has the molecular formula C25H30ClN3O3
and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate.
Molecular Properties
| Compound Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate |
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| PubChem CID | 155243145 |
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| Molecular Formula | C25H30ClN3O3 |
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| Molecular Weight | 455.99 g/mol |
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| Exact Mass | 455.20 |
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| IUPAC Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate |
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| SMILES | CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C1CC1)=C(\C#N)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C25H30ClN3O3/c1-7-29-22(21(26)15(2)28-29)23(31-16(3)32-24(30)18-8-9-18)20(14-27)17-10-12-19(13-11-17)25(4,5)6/h10-13,16,18H,7-9H2,1-6H3/b23-20- |
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| InChIKey | IKRKFRLYUMDNPP-ATJXCDBQSA-N |
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| XLogP | 5.87 |
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| TPSA | 77.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.99 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate (CID 155243145) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate is CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C1CC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate?
The InChIKey is IKRKFRLYUMDNPP-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-7-29-22(21(26)15(2)28-29)23(31-16(3)32-24(30)18-8-9-18)20(14-27)17-10-12-19(13-11-17)25(4,5)6/h10-13,16,18H,7-9H2,1-6H3/b23-20-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate has a molecular weight of 455.99 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 155243145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).