2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

C16H19BrClF2N3O4Si — CID 142622303

About 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 142622303) has the molecular formula C16H19BrClF2N3O4Si and a molecular weight of 498.78 g/mol. Its IUPAC name is 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 142622303
• Molecular Formula: C16H19BrClF2N3O4Si
• Molecular Weight: 498.78 g/mol
• Exact Mass: 497.00
• IUPAC Name: 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)c(Br)cc1OC(F)F
• InChI: InChI=1S/C16H19BrClF2N3O4Si/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-12(18)11(17)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3
• InChIKey: YWKFPXCSHZVRFI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.78
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 142622303) is 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)c(Br)cc1OC(F)F.

What is the InChIKey of 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is YWKFPXCSHZVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClF2N3O4Si/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-12(18)11(17)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3.

What are the key properties of 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 498.78 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 142622303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).