4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole

C8H13BrN2S — CID 115773469

IUPAC4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
SMILESCSCCn1nc(C)c(Br)c1C
InChIInChI=1S/C8H13BrN2S/c1-6-8(9)7(2)11(10-6)4-5-12-3/h4-5H2,1-3H3
InChIKeyWXQFODXJRVRMCQ-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.63
Rot. Bonds3

About 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole

4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole (PubChem CID 115773469) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
PubChem CID115773469
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
SMILESCSCCn1nc(C)c(Br)c1C
InChIInChI=1S/C8H13BrN2S/c1-6-8(9)7(2)11(10-6)4-5-12-3/h4-5H2,1-3H3
InChIKeyWXQFODXJRVRMCQ-UHFFFAOYSA-N
XLogP2.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole (CID 115773469) is 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole is CSCCn1nc(C)c(Br)c1C.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole?
The InChIKey is WXQFODXJRVRMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-6-8(9)7(2)11(10-6)4-5-12-3/h4-5H2,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole?
4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole has a molecular weight of 249.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole is sourced from PubChem (CID 115773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).