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'}

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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).