About [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (PubChem CID 155243770) has the molecular formula C25H32ClN3O4
and a molecular weight of 474.00 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate |
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| PubChem CID | 155243770 |
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| Molecular Formula | C25H32ClN3O4 |
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| Molecular Weight | 474.00 g/mol |
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| Exact Mass | 473.21 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate |
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| SMILES | CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C |
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| InChI | InChI=1S/C25H32ClN3O4/c1-7-8-9-14-31-24(30)33-16-32-23(22-21(26)17(2)28-29(22)6)20(15-27)18-10-12-19(13-11-18)25(3,4)5/h10-13H,7-9,14,16H2,1-6H3/b23-20- |
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| InChIKey | WQIXZCUDGPASIA-ATJXCDBQSA-N |
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| XLogP | 6.39 |
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| TPSA | 86.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.00 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (CID 155243770) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
The InChIKey is WQIXZCUDGPASIA-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-7-8-9-14-31-24(30)33-16-32-23(22-21(26)17(2)28-29(22)6)20(15-27)18-10-12-19(13-11-18)25(3,4)5/h10-13H,7-9,14,16H2,1-6H3/b23-20-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate has a molecular weight of 474.00 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is sourced from PubChem (CID 155243770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).