About 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane
2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 164945832) has the molecular formula C16H19BrClF2N3O5Si
and a molecular weight of 514.78 g/mol. Its IUPAC name is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane |
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| PubChem CID | 164945832 |
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| Molecular Formula | C16H19BrClF2N3O5Si |
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| Molecular Weight | 514.78 g/mol |
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| Exact Mass | 512.99 |
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| IUPAC Name | 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCOn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F |
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| InChI | InChI=1S/C16H19BrClF2N3O5Si/c1-29(2,3)5-4-26-9-27-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)28-16(19)20/h6-8,16H,4-5,9H2,1-3H3 |
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| InChIKey | CJPBAJONACDCHI-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 88.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.78 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane (CID 164945832) is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCOn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F.
What is the InChIKey of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is CJPBAJONACDCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClF2N3O5Si/c1-29(2,3)5-4-26-9-27-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)28-16(19)20/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 514.78 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164945832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).