1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one

C9H11N3OS — CID 168672252

IUPAC1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccnnc1
InChIInChI=1S/C9H11N3OS/c13-9-3-7(6-14)5-12(9)8-1-2-10-11-4-8/h1-2,4,7,14H,3,5-6H2
InChIKeyJCVIPRPEASBZEZ-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.76
Rot. Bonds2

About 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one

1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672252) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672252
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccnnc1
InChIInChI=1S/C9H11N3OS/c13-9-3-7(6-14)5-12(9)8-1-2-10-11-4-8/h1-2,4,7,14H,3,5-6H2
InChIKeyJCVIPRPEASBZEZ-UHFFFAOYSA-N
XLogP0.76
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-1-pyridazin-4-ylpyrrolidin-2-one
CID 168664190
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
1-(3-iodo-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671787

Frequently Asked Questions

What is the IUPAC name of 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672252) is 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccnnc1.
What is the InChIKey of 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JCVIPRPEASBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c13-9-3-7(6-14)5-12(9)8-1-2-10-11-4-8/h1-2,4,7,14H,3,5-6H2.
What are the key properties of 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 209.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).