1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one

C15H18N2O4S — CID 3561600

IUPAC1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H18N2O4S/c1-3-7-14(18)16-10-6-11-17(16)15(19)12-8-4-5-9-13(12)22(2,20)21/h3-5,7-9H,6,10-11H2,1-2H3
InChIKeyQGIWLPAWHLCLPZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.26
Rot. Bonds3

About 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one

1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one (PubChem CID 3561600) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
PubChem CID3561600
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H18N2O4S/c1-3-7-14(18)16-10-6-11-17(16)15(19)12-8-4-5-9-13(12)22(2,20)21/h3-5,7-9H,6,10-11H2,1-2H3
InChIKeyQGIWLPAWHLCLPZ-UHFFFAOYSA-N
XLogP1.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
(2-fluoro-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3769600
2-(2-methylsulfonylbenzoyl)-N-prop-2-enylpyrazolidine-1-carboxamide
CID 3825267
N-(2,6-dimethylphenyl)-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxamide
CID 3733417
[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 3716230
3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3436543
2-(2-methoxyethoxy)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3823427
prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
CID 3764287
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3540499

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one (CID 3561600) is 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one?
The InChIKey is QGIWLPAWHLCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-7-14(18)16-10-6-11-17(16)15(19)12-8-4-5-9-13(12)22(2,20)21/h3-5,7-9H,6,10-11H2,1-2H3.
What are the key properties of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one?
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one has a molecular weight of 322.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 3561600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).