3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one

C13H22N4O3S — CID 126820653

IUPAC3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C(C)C(=O)NC(C)C1C
InChIInChI=1S/C13H22N4O3S/c1-7-9(3)17(11(5)13(18)14-7)21(19,20)12-8(2)15-16(6)10(12)4/h7,9,11H,1-6H3,(H,14,18)
InChIKeyWYRQEHXOLDLICU-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.32
Rot. Bonds2

About 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one

3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one (PubChem CID 126820653) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one
PubChem CID126820653
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C(C)C(=O)NC(C)C1C
InChIInChI=1S/C13H22N4O3S/c1-7-9(3)17(11(5)13(18)14-7)21(19,20)12-8(2)15-16(6)10(12)4/h7,9,11H,1-6H3,(H,14,18)
InChIKeyWYRQEHXOLDLICU-UHFFFAOYSA-N
XLogP0.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(tert-butylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-cyclopropylacetamide
CID 8901194
N-cycloheptyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 5309598
N-cyclopropyl-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 8167944
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-methylacetamide
CID 8901144
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 9322100
N-cyclohexyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3239697
N-butyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
CID 8901104
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N,N-dimethylacetamide
CID 9110830
2-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 16273067
N-cyclohexyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 3236901
N-cycloheptyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 5307483
2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16274436

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one?
The IUPAC name of 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one (CID 126820653) is 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one.
What is the SMILES notation for 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one?
The canonical SMILES for 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one is Cc1nn(C)c(C)c1S(=O)(=O)N1C(C)C(=O)NC(C)C1C.
What is the InChIKey of 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one?
The InChIKey is WYRQEHXOLDLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-7-9(3)17(11(5)13(18)14-7)21(19,20)12-8(2)15-16(6)10(12)4/h7,9,11H,1-6H3,(H,14,18).
What are the key properties of 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one?
3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one has a molecular weight of 314.41 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-2-one is sourced from PubChem (CID 126820653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).