1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one

C22H31N5O3S — CID 86770894

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CCN(c4cc(C)nn4C)C3=O)CC2)c(C)c1
InChIInChI=1S/C22H31N5O3S/c1-15-12-16(2)21(17(3)13-15)31(29,30)26-10-8-25(9-11-26)19-6-7-27(22(19)28)20-14-18(4)23-24(20)5/h12-14,19H,6-11H2,1-5H3
InChIKeyIFHOZUCQQNNXIK-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.77
Rot. Bonds4

About 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one

1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one (PubChem CID 86770894) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
PubChem CID86770894
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CCN(c4cc(C)nn4C)C3=O)CC2)c(C)c1
InChIInChI=1S/C22H31N5O3S/c1-15-12-16(2)21(17(3)13-15)31(29,30)26-10-8-25(9-11-26)19-6-7-27(22(19)28)20-14-18(4)23-24(20)5/h12-14,19H,6-11H2,1-5H3
InChIKeyIFHOZUCQQNNXIK-UHFFFAOYSA-N
XLogP1.77
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-yl)-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 86770898
(3R)-3-(4-cyclopropylsulfonylpiperazin-1-yl)-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
CID 97346624
4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
CID 97346626
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 120773416
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 120761777
(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-2-one
CID 97346629
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]piperidin-2-one
CID 75475434
3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane
CID 146292817
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2110216
1-(2-methylsulfonylethyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 95753283
1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137
1-(4-methylphenyl)-3-[4-(1H-pyrazol-5-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
CID 119036475

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one (CID 86770894) is 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C3CCN(c4cc(C)nn4C)C3=O)CC2)c(C)c1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The InChIKey is IFHOZUCQQNNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-15-12-16(2)21(17(3)13-15)31(29,30)26-10-8-25(9-11-26)19-6-7-27(22(19)28)20-14-18(4)23-24(20)5/h12-14,19H,6-11H2,1-5H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one has a molecular weight of 445.59 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 86770894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).