About [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate
[2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate (PubChem CID 123906304) has the molecular formula C24H30ClN3O2
and a molecular weight of 427.98 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 123906304 |
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| Molecular Formula | C24H30ClN3O2 |
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| Molecular Weight | 427.98 g/mol |
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| Exact Mass | 427.20 |
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| IUPAC Name | [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate |
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| SMILES | CCn1nc(C)c(Cl)c1C(OC(=O)C(C)(C)C)=C(C#N)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C24H30ClN3O2/c1-9-28-20(19(25)15(2)27-28)21(30-22(29)24(6,7)8)18(14-26)16-10-12-17(13-11-16)23(3,4)5/h10-13H,9H2,1-8H3 |
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| InChIKey | PEHDWFGBOHPFCF-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.98 |
| LogP ≤ 5 | 6.14 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate (CID 123906304) is [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate is CCn1nc(C)c(Cl)c1C(OC(=O)C(C)(C)C)=C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate?
The InChIKey is PEHDWFGBOHPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-9-28-20(19(25)15(2)27-28)21(30-22(29)24(6,7)8)18(14-26)16-10-12-17(13-11-16)23(3,4)5/h10-13H,9H2,1-8H3.
What are the key properties of [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate?
[2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate has a molecular weight of 427.98 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).