4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole

C8H13BrN2S — CID 130678100

IUPAC4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole
SMILESCCSCn1nc(C)c(Br)c1C
InChIInChI=1S/C8H13BrN2S/c1-4-12-5-11-7(3)8(9)6(2)10-11/h4-5H2,1-3H3
InChIKeyUEJDASZBGBNVNU-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.97
Rot. Bonds3

About 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole

4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole (PubChem CID 130678100) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole
PubChem CID130678100
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole
SMILESCCSCn1nc(C)c(Br)c1C
InChIInChI=1S/C8H13BrN2S/c1-4-12-5-11-7(3)8(9)6(2)10-11/h4-5H2,1-3H3
InChIKeyUEJDASZBGBNVNU-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole (CID 130678100) is 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole is CCSCn1nc(C)c(Br)c1C.
What is the InChIKey of 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole?
The InChIKey is UEJDASZBGBNVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-4-12-5-11-7(3)8(9)6(2)10-11/h4-5H2,1-3H3.
What are the key properties of 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole?
4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole has a molecular weight of 249.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 130678100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).