1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C18H18ClN3O4S — CID 3845276

IUPAC1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-27(25,26)15-6-3-13(4-7-15)11-17(23)21-9-2-10-22(21)18(24)14-5-8-16(19)20-12-14/h3-8,12H,2,9-11H2,1H3
InChIKeyUSRZCAAGGZXBBH-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.97
Rot. Bonds4

About 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 3845276) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID3845276
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-27(25,26)15-6-3-13(4-7-15)11-17(23)21-9-2-10-22(21)18(24)14-5-8-16(19)20-12-14/h3-8,12H,2,9-11H2,1H3
InChIKeyUSRZCAAGGZXBBH-UHFFFAOYSA-N
XLogP1.97
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 3361061
Pyridine amide, 20
CID 44236988
6-chloro-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 2446892
1-(6-Chloropyridine-3-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 2104221
5-(4-Methanesulfonyl-phenyl)-4-phenyl-2-pyridin-3-ylmethyl-2H-pyridazin-3-one
CID 44370949
2-Chloro-N-(4-methylbenzene-1-sulfonyl)pyridine-3-carboxamide
CID 57396218
(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282305
(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282311
6-chloro-N-(4-methylphenyl)sulfonylpyridine-3-carboxamide
CID 57394393
(3-((4-Chlorophenyl)sulfonyl)azetidin-1-yl)(pyridin-3-yl)methanone
CID 71809458
(7R)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282306
N,N-dimethyl-2-[4-(methylsulfonyl)phenyl]nicotinamide
CID 74236581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 3845276) is 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is USRZCAAGGZXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-27(25,26)15-6-3-13(4-7-15)11-17(23)21-9-2-10-22(21)18(24)14-5-8-16(19)20-12-14/h3-8,12H,2,9-11H2,1H3.
What are the key properties of 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 407.88 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 3845276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).