About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate (PubChem CID 155243823) has the molecular formula C22H26ClN3O4
and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate.
Molecular Properties
| Compound Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate |
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| PubChem CID | 155243823 |
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| Molecular Formula | C22H26ClN3O4 |
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| Molecular Weight | 431.92 g/mol |
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| Exact Mass | 431.16 |
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| IUPAC Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate |
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| SMILES | COC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C |
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| InChI | InChI=1S/C22H26ClN3O4/c1-13-18(23)19(26(6)25-13)20(29-14(2)30-21(27)28-7)17(12-24)15-8-10-16(11-9-15)22(3,4)5/h8-11,14H,1-7H3/b20-17- |
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| InChIKey | MAXSQZYCUCCUFE-JZJYNLBNSA-N |
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| XLogP | 5.22 |
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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 | 5 |
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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 | 431.92 |
| LogP ≤ 5 | 5.22 |
| 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': '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-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate (CID 155243823) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate is COC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate?
The InChIKey is MAXSQZYCUCCUFE-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-13-18(23)19(26(6)25-13)20(29-14(2)30-21(27)28-7)17(12-24)15-8-10-16(11-9-15)22(3,4)5/h8-11,14H,1-7H3/b20-17-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate has a molecular weight of 431.92 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate is sourced from PubChem (CID 155243823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).