About N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide (PubChem CID 69237449) has the molecular formula C20H29BrFN3O3SSi
and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide.
Molecular Properties
| Compound Name | N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide |
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| PubChem CID | 69237449 |
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| Molecular Formula | C20H29BrFN3O3SSi |
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| Molecular Weight | 518.53 g/mol |
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| Exact Mass | 517.09 |
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| IUPAC Name | N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide |
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| SMILES | CC(C)(C)S(=O)(=O)N=Cc1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br |
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| InChI | InChI=1S/C20H29BrFN3O3SSi/c1-20(2,3)29(26,27)23-12-15-13-25(14-28-9-10-30(4,5)6)24-19(15)17-11-16(22)7-8-18(17)21/h7-8,11-13H,9-10,14H2,1-6H3 |
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| InChIKey | DACBFTADLDEPDD-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 73.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.53 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide (CID 69237449) is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N=Cc1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br.
What is the InChIKey of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide?
The InChIKey is DACBFTADLDEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFN3O3SSi/c1-20(2,3)29(26,27)23-12-15-13-25(14-28-9-10-30(4,5)6)24-19(15)17-11-16(22)7-8-18(17)21/h7-8,11-13H,9-10,14H2,1-6H3.
What are the key properties of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide?
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide has a molecular weight of 518.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 69237449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).