5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C13H19N3O2S — CID 103074107

IUPAC5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H19N3O2S/c1-10(9-19)7-16-13(17)5-11(6-14-16)15-4-3-12(8-15)18-2/h5-6,12,19H,1,3-4,7-9H2,2H3
InChIKeyHYXSDPRRTACJIC-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.95
Rot. Bonds5

About 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074107) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074107
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H19N3O2S/c1-10(9-19)7-16-13(17)5-11(6-14-16)15-4-3-12(8-15)18-2/h5-6,12,19H,1,3-4,7-9H2,2H3
InChIKeyHYXSDPRRTACJIC-UHFFFAOYSA-N
XLogP0.95
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103065892
2-[2-(Aminomethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103073104
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(methylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073106
5-Pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074097
5-(2,2-Dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074104
5-(4-Methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074105
2-[(2R)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920982
2-[(2S)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920983
2-[4-(3-Methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 113579538
5-(3-Methoxypyrrolidin-1-yl)-2-(3-oxobutyl)pyridazin-3-one
CID 113579599
2-(2-Hydroxyethyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 113579623
2-(2-Hydroxypropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 113579624

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074107) is 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCC(OC)C2)cc1=O.
What is the InChIKey of 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is HYXSDPRRTACJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(9-19)7-16-13(17)5-11(6-14-16)15-4-3-12(8-15)18-2/h5-6,12,19H,1,3-4,7-9H2,2H3.
What are the key properties of 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 281.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).