prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate

C15H16N2O5S — CID 3764287

IUPACprop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
SMILESC#CCOC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16N2O5S/c1-3-11-22-15(19)17-10-6-9-16(17)14(18)12-7-4-5-8-13(12)23(2,20)21/h1,4-5,7-8H,6,9-11H2,2H3
InChIKeyYDHROMGFZOWGJJ-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.92
Rot. Bonds3

About prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate

prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate (PubChem CID 3764287) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
PubChem CID3764287
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Nameprop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
SMILESC#CCOC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16N2O5S/c1-3-11-22-15(19)17-10-6-9-16(17)14(18)12-7-4-5-8-13(12)23(2,20)21/h1,4-5,7-8H,6,9-11H2,2H3
InChIKeyYDHROMGFZOWGJJ-UHFFFAOYSA-N
XLogP0.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3436543
(2-fluoro-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3769600
2-(2-methoxyethoxy)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3823427
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
CID 3561600
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
2-(2-methylsulfonylbenzoyl)-N-prop-2-enylpyrazolidine-1-carboxamide
CID 3825267
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 3716230
N-(2,6-dimethylphenyl)-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxamide
CID 3733417
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3540499
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate (CID 3764287) is prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate is C#CCOC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate?
The InChIKey is YDHROMGFZOWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-11-22-15(19)17-10-6-9-16(17)14(18)12-7-4-5-8-13(12)23(2,20)21/h1,4-5,7-8H,6,9-11H2,2H3.
What are the key properties of prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate?
prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate is sourced from PubChem (CID 3764287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).