4-bromo-1-(2-methylsulfonylethyl)pyrazole

C6H9BrN2O2S — CID 54593647

IUPAC4-bromo-1-(2-methylsulfonylethyl)pyrazole
SMILESCS(=O)(=O)CCn1cc(Br)cn1
InChIInChI=1S/C6H9BrN2O2S/c1-12(10,11)3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyWKZPINIVWFYJRU-UHFFFAOYSA-N
MW253.12 g/mol
LogP0.69
Rot. Bonds3

About 4-bromo-1-(2-methylsulfonylethyl)pyrazole

4-bromo-1-(2-methylsulfonylethyl)pyrazole (PubChem CID 54593647) has the molecular formula C6H9BrN2O2S and a molecular weight of 253.12 g/mol. Its IUPAC name is 4-bromo-1-(2-methylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-methylsulfonylethyl)pyrazole
PubChem CID54593647
Molecular FormulaC6H9BrN2O2S
Molecular Weight253.12 g/mol
Exact Mass251.96
IUPAC Name4-bromo-1-(2-methylsulfonylethyl)pyrazole
SMILESCS(=O)(=O)CCn1cc(Br)cn1
InChIInChI=1S/C6H9BrN2O2S/c1-12(10,11)3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyWKZPINIVWFYJRU-UHFFFAOYSA-N
XLogP0.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methylsulfonylethyl)pyrazole?
The IUPAC name of 4-bromo-1-(2-methylsulfonylethyl)pyrazole (CID 54593647) is 4-bromo-1-(2-methylsulfonylethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2-methylsulfonylethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(2-methylsulfonylethyl)pyrazole is CS(=O)(=O)CCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(2-methylsulfonylethyl)pyrazole?
The InChIKey is WKZPINIVWFYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O2S/c1-12(10,11)3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-bromo-1-(2-methylsulfonylethyl)pyrazole?
4-bromo-1-(2-methylsulfonylethyl)pyrazole has a molecular weight of 253.12 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methylsulfonylethyl)pyrazole is sourced from PubChem (CID 54593647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).