5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole

C6H9ClN2O2S — CID 20580525

IUPAC5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole
SMILESCc1nn(C)c(Cl)c1S(C)(=O)=O
InChIInChI=1S/C6H9ClN2O2S/c1-4-5(12(3,10)11)6(7)9(2)8-4/h1-3H3
InChIKeyJLFUZLONGTXSNC-UHFFFAOYSA-N
MW208.67 g/mol
LogP0.79
Rot. Bonds1

About 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole

5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole (PubChem CID 20580525) has the molecular formula C6H9ClN2O2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole
PubChem CID20580525
Molecular FormulaC6H9ClN2O2S
Molecular Weight208.67 g/mol
Exact Mass208.01
IUPAC Name5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole
SMILESCc1nn(C)c(Cl)c1S(C)(=O)=O
InChIInChI=1S/C6H9ClN2O2S/c1-4-5(12(3,10)11)6(7)9(2)8-4/h1-3H3
InChIKeyJLFUZLONGTXSNC-UHFFFAOYSA-N
XLogP0.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole (CID 20580525) is 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole is Cc1nn(C)c(Cl)c1S(C)(=O)=O.
What is the InChIKey of 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole?
The InChIKey is JLFUZLONGTXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2S/c1-4-5(12(3,10)11)6(7)9(2)8-4/h1-3H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole?
5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole has a molecular weight of 208.67 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-methylsulfonylpyrazole is sourced from PubChem (CID 20580525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).