2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C10H17BrF2N2OS — CID 130440250

IUPAC2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Br)c(C(F)F)n1
InChIInChI=1S/C10H17BrF2N2OS/c1-17(2,3)5-4-16-7-15-6-8(11)9(14-15)10(12)13/h6,10H,4-5,7H2,1-3H3
InChIKeyWQEFTIYEWUAUAV-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.25
Rot. Bonds6

About 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 130440250) has the molecular formula C10H17BrF2N2OS and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID130440250
Molecular FormulaC10H17BrF2N2OS
Molecular Weight331.23 g/mol
Exact Mass330.02
IUPAC Name2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Br)c(C(F)F)n1
InChIInChI=1S/C10H17BrF2N2OS/c1-17(2,3)5-4-16-7-15-6-8(11)9(14-15)10(12)13/h6,10H,4-5,7H2,1-3H3
InChIKeyWQEFTIYEWUAUAV-UHFFFAOYSA-N
XLogP3.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140721390
4-Bromo-3-(difluoromethyl)-1-(methoxymethyl)-1H-pyrazole
CID 157025704
5-Bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole
CID 166765708
2-[[5-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 166765736
2-[[4-Bromo-5-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176407595
4-Bromo-3-(difluoromethyl)-1-(2-methoxyethyl)pyrazole
CID 177233522
4-Bromo-1-(2-methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 64004358
4-Bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 64193208
4-Bromo-1-(methoxymethyl)-3-(trifluoromethyl)pyrazole
CID 137795848
4-Bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole
CID 166266777
4-Bromo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
CID 134545958
1-((2-(trimethylsilyl)ethoxy)methyl)-4-bromo-3-methyl-1H-pyrazole
CID 142751771

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 130440250) is 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1cc(Br)c(C(F)F)n1.
What is the InChIKey of 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is WQEFTIYEWUAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF2N2OS/c1-17(2,3)5-4-16-7-15-6-8(11)9(14-15)10(12)13/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 331.23 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 130440250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).