About [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate (PubChem CID 155243516) has the molecular formula C22H27ClFN3O3
and a molecular weight of 435.93 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate |
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| PubChem CID | 155243516 |
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| Molecular Formula | C22H27ClFN3O3 |
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| Molecular Weight | 435.93 g/mol |
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| Exact Mass | 435.17 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate |
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| SMILES | C/N=C/C(=C(/OCOC(=O)CF)c1c(Cl)c(C)nn1C)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C22H27ClFN3O3/c1-14-19(23)20(27(6)26-14)21(30-13-29-18(28)11-24)17(12-25-5)15-7-9-16(10-8-15)22(2,3)4/h7-10,12H,11,13H2,1-6H3/b21-17-,25-12+ |
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| InChIKey | NPVDGZYCYFVGAL-VJGJPUOHSA-N |
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| XLogP | 4.74 |
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| TPSA | 65.71 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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.93 |
| LogP ≤ 5 | 4.74 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate (CID 155243516) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate is C/N=C/C(=C(/OCOC(=O)CF)c1c(Cl)c(C)nn1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The InChIKey is NPVDGZYCYFVGAL-VJGJPUOHSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-14-19(23)20(27(6)26-14)21(30-13-29-18(28)11-24)17(12-25-5)15-7-9-16(10-8-15)22(2,3)4/h7-10,12H,11,13H2,1-6H3/b21-17-,25-12+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate has a molecular weight of 435.93 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate is sourced from PubChem (CID 155243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).