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

C16H20BrF2N3O4Si — CID 140912303

IUPAC2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O4Si/c1-27(2,3)7-6-25-10-21-15(13(9-20-21)22(23)24)12-8-11(17)4-5-14(12)26-16(18)19/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyMHPUGJOPTHFFOJ-UHFFFAOYSA-N
MW464.34 g/mol
LogP5.13
Rot. Bonds9

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

2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140912303) has the molecular formula C16H20BrF2N3O4Si and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID140912303
Molecular FormulaC16H20BrF2N3O4Si
Molecular Weight464.34 g/mol
Exact Mass463.04
IUPAC Name2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O4Si/c1-27(2,3)7-6-25-10-21-15(13(9-20-21)22(23)24)12-8-11(17)4-5-14(12)26-16(18)19/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyMHPUGJOPTHFFOJ-UHFFFAOYSA-N
XLogP5.13
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.34
LogP ≤ 55.13
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-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 129178213
2-[5-(5-Fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-lambda4-sulfane
CID 131982982
2-[[5-[2-(Difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912216
5-[5-Bromo-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 140912288
2-[[5-[2-(Difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912300
2-[[5-[2,5-Bis(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140956824
5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 142622240
2-[[5-[4-Bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142622303
2-[[5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142622304
2-Bromo-5-(difluoromethoxy)-4-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenol
CID 153278769

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 140912303) is 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is MHPUGJOPTHFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O4Si/c1-27(2,3)7-6-25-10-21-15(13(9-20-21)22(23)24)12-8-11(17)4-5-14(12)26-16(18)19/h4-5,8-9,16H,6-7,10H2,1-3H3.
What are the key properties of 2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 464.34 g/mol, XLogP of 5.13, 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-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140912303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).