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

C16H19BrClF2N3O4Si — CID 142622304

IUPAC2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H19BrClF2N3O4Si/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3
InChIKeyVRAMJUYAPAVNAQ-UHFFFAOYSA-N
MW498.78 g/mol
LogP5.79
Rot. Bonds9

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

2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 142622304) has the molecular formula C16H19BrClF2N3O4Si and a molecular weight of 498.78 g/mol. Its IUPAC name is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID142622304
Molecular FormulaC16H19BrClF2N3O4Si
Molecular Weight498.78 g/mol
Exact Mass497.00
IUPAC Name2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H19BrClF2N3O4Si/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3
InChIKeyVRAMJUYAPAVNAQ-UHFFFAOYSA-N
XLogP5.79
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227
5-[5-Bromo-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 140912288
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 142622240
5-[4-Bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 142622301
2-[[5-[4-Bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142622303
2-[[5-[5-Bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278770
2-[[5-[5-Chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278776
2-[[5-[4-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278791
2-[[5-[4-Chloro-2-(difluoromethoxy)-5-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153278797
5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazol-4-amine
CID 155421317
2-[[5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 155421340

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 142622304) is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc([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]methoxy]ethyl-trimethylsilane?
The InChIKey is VRAMJUYAPAVNAQ-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)10-6-11(17)12(18)7-14(10)27-16(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]methoxy]ethyl-trimethylsilane?
2-[[5-[5-bromo-4-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-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 142622304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).