1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one

C11H17ClN2O3S — CID 114979104

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCc1nn(C)c(CC(=O)C(C)(C)S(C)(=O)=O)c1Cl
InChIInChI=1S/C11H17ClN2O3S/c1-7-10(12)8(14(4)13-7)6-9(15)11(2,3)18(5,16)17/h6H2,1-5H3
InChIKeyMYJKZDXAPHXMFU-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.32
Rot. Bonds4

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one (PubChem CID 114979104) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
PubChem CID114979104
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCc1nn(C)c(CC(=O)C(C)(C)S(C)(=O)=O)c1Cl
InChIInChI=1S/C11H17ClN2O3S/c1-7-10(12)8(14(4)13-7)6-9(15)11(2,3)18(5,16)17/h6H2,1-5H3
InChIKeyMYJKZDXAPHXMFU-UHFFFAOYSA-N
XLogP1.32
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608588
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114980136
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 114979194
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 104996518
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one (CID 114979104) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one is Cc1nn(C)c(CC(=O)C(C)(C)S(C)(=O)=O)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The InChIKey is MYJKZDXAPHXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-7-10(12)8(14(4)13-7)6-9(15)11(2,3)18(5,16)17/h6H2,1-5H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one has a molecular weight of 292.79 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 114979104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).