5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole

C8H11BrF2N2OS — CID 166765708

IUPAC5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole
SMILESCSCCOCn1nc(C(F)F)cc1Br
InChIInChI=1S/C8H11BrF2N2OS/c1-15-3-2-14-5-13-7(9)4-6(12-13)8(10)11/h4,8H,2-3,5H2,1H3
InChIKeyITUGQYGLURKLFA-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.92
Rot. Bonds6

About 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole

5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole (PubChem CID 166765708) has the molecular formula C8H11BrF2N2OS and a molecular weight of 301.16 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole
PubChem CID166765708
Molecular FormulaC8H11BrF2N2OS
Molecular Weight301.16 g/mol
Exact Mass299.97
IUPAC Name5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole
SMILESCSCCOCn1nc(C(F)F)cc1Br
InChIInChI=1S/C8H11BrF2N2OS/c1-15-3-2-14-5-13-7(9)4-6(12-13)8(10)11/h4,8H,2-3,5H2,1H3
InChIKeyITUGQYGLURKLFA-UHFFFAOYSA-N
XLogP2.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-(trifluoromethyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole
CID 135086472
2-[[4-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 130440250
5-Bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 142746831
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-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 167799413
Ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate
CID 175108820
3-Bromo-5-(difluoromethyl)-1-methylpyrazole;ethane
CID 177333527

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole (CID 166765708) is 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole is CSCCOCn1nc(C(F)F)cc1Br.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole?
The InChIKey is ITUGQYGLURKLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N2OS/c1-15-3-2-14-5-13-7(9)4-6(12-13)8(10)11/h4,8H,2-3,5H2,1H3.
What are the key properties of 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole?
5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole has a molecular weight of 301.16 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazole is sourced from PubChem (CID 166765708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).