3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one

C16H22N2O5S — CID 3436543

IUPAC3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-23-12-9-15(19)17-10-6-11-18(17)16(20)13-7-4-5-8-14(13)24(2,21)22/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyRRNIZFAMDYNMDN-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.11
Rot. Bonds6

About 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one

3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one (PubChem CID 3436543) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
PubChem CID3436543
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-23-12-9-15(19)17-10-6-11-18(17)16(20)13-7-4-5-8-14(13)24(2,21)22/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyRRNIZFAMDYNMDN-UHFFFAOYSA-N
XLogP1.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3823427
2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3540499
3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3542133
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
CID 3764287
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
CID 3561600
3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3856805
(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-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide
CID 3868260

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one (CID 3436543) is 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The InChIKey is RRNIZFAMDYNMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-12-9-15(19)17-10-6-11-18(17)16(20)13-7-4-5-8-14(13)24(2,21)22/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one has a molecular weight of 354.43 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one is sourced from PubChem (CID 3436543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).