3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole

C8H10BrF3N2O2S — CID 167799413

IUPAC3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
SMILESCCS(=O)(=O)CCn1nc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H10BrF3N2O2S/c1-2-17(15,16)4-3-14-6(8(10,11)12)5-7(9)13-14/h5H,2-4H2,1H3
InChIKeyWLGNWIONCAUHIU-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.10
Rot. Bonds4

About 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole

3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole (PubChem CID 167799413) has the molecular formula C8H10BrF3N2O2S and a molecular weight of 335.15 g/mol. Its IUPAC name is 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
PubChem CID167799413
Molecular FormulaC8H10BrF3N2O2S
Molecular Weight335.15 g/mol
Exact Mass333.96
IUPAC Name3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
SMILESCCS(=O)(=O)CCn1nc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H10BrF3N2O2S/c1-2-17(15,16)4-3-14-6(8(10,11)12)5-7(9)13-14/h5H,2-4H2,1H3
InChIKeyWLGNWIONCAUHIU-UHFFFAOYSA-N
XLogP2.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 142746831
5-Methyl-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 146428144
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
4-Bromo-1-(2-methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 64004358
4-Bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 64193208
3-(Difluoromethyl)-1-(2-ethylsulfonylethyl)pyrazole
CID 66013952
5-Chloro-1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 66014920
1-(2-Ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 66016927
1-(2-Tert-butylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 103849683
1-(2-Propylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 106731647
1-(2-Propan-2-ylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 113870875

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole (CID 167799413) is 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole is CCS(=O)(=O)CCn1nc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is WLGNWIONCAUHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2O2S/c1-2-17(15,16)4-3-14-6(8(10,11)12)5-7(9)13-14/h5H,2-4H2,1H3.
What are the key properties of 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole?
3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 335.15 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167799413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).