2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C12H16BrF3N2OSi — CID 171795538

IUPAC2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C#CC(F)(F)F)cc1Br
InChIInChI=1S/C12H16BrF3N2OSi/c1-20(2,3)7-6-19-9-18-11(13)8-10(17-18)4-5-12(14,15)16/h8H,6-7,9H2,1-3H3
InChIKeyNIZQJFPMGFCEFB-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.87
Rot. Bonds5

About 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171795538) has the molecular formula C12H16BrF3N2OSi and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171795538
Molecular FormulaC12H16BrF3N2OSi
Molecular Weight369.26 g/mol
Exact Mass368.02
IUPAC Name2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C#CC(F)(F)F)cc1Br
InChIInChI=1S/C12H16BrF3N2OSi/c1-20(2,3)7-6-19-9-18-11(13)8-10(17-18)4-5-12(14,15)16/h8H,6-7,9H2,1-3H3
InChIKeyNIZQJFPMGFCEFB-UHFFFAOYSA-N
XLogP3.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-3-(trifluoromethyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole
CID 135086472
5-Bromo-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
CID 135086401
2-[[5-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 151156877
2-[[5-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilanuide
CID 163671660
2-[[5-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 166765736
2-[[3-Bromo-5-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176911691
2-[[3-Bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
3-Bromo-5-methyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazole
CID 86717531
5-Bromo-4-iodo-3-methyl-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-pyrazole
CID 152417406
5-Bromo-3-methyl-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-pyrazole
CID 156779335
3-Bromo-5-ethyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole
CID 167450452
2-[5-Bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]ethynyl-trimethylsilane
CID 171795624

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 171795538) is 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(C#CC(F)(F)F)cc1Br.
What is the InChIKey of 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NIZQJFPMGFCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2OSi/c1-20(2,3)7-6-19-9-18-11(13)8-10(17-18)4-5-12(14,15)16/h8H,6-7,9H2,1-3H3.
What are the key properties of 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 369.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(3,3,3-trifluoroprop-1-ynyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171795538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).