About N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 67505429) has the molecular formula C23H35BrFN3O2SSi
and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 67505429 |
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| Molecular Formula | C23H35BrFN3O2SSi |
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| Molecular Weight | 544.61 g/mol |
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| Exact Mass | 543.14 |
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| IUPAC Name | N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide |
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| SMILES | CC(C)(C)S(=O)NC(c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1 |
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| InChI | InChI=1S/C23H35BrFN3O2SSi/c1-23(2,3)31(29)27-21(16-7-8-16)19-14-28(15-30-11-12-32(4,5)6)26-22(19)18-13-17(25)9-10-20(18)24/h9-10,13-14,16,21,27H,7-8,11-12,15H2,1-6H3 |
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| InChIKey | AZUHTXLRXCEIOY-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 56.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.61 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide (CID 67505429) is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1.
What is the InChIKey of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AZUHTXLRXCEIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrFN3O2SSi/c1-23(2,3)31(29)27-21(16-7-8-16)19-14-28(15-30-11-12-32(4,5)6)26-22(19)18-13-17(25)9-10-20(18)24/h9-10,13-14,16,21,27H,7-8,11-12,15H2,1-6H3.
What are the key properties of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide?
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 544.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67505429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).