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

C12H17N3OS — CID 103074097

IUPAC5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H17N3OS/c1-10(9-17)8-15-12(16)6-11(7-13-15)14-4-2-3-5-14/h6-7,17H,1-5,8-9H2
InChIKeyWZPALRJNYJOLTM-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.33
Rot. Bonds4

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

5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074097) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074097
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H17N3OS/c1-10(9-17)8-15-12(16)6-11(7-13-15)14-4-2-3-5-14/h6-7,17H,1-5,8-9H2
InChIKeyWZPALRJNYJOLTM-UHFFFAOYSA-N
XLogP1.33
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(Dimethylamino)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074098
5-Piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074099
5-(4-Methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074100
5-[Ethyl(methyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074101
5-[Methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074103
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074107
5-Pyrrolidin-1-yl-2-(4-sulfanylbutyl)pyridazin-3-one
CID 113579836
5-Pyrrolidin-1-yl-2-[2-(2-sulfanylethoxy)ethyl]pyridazin-3-one
CID 113579837
5-Pyrrolidin-1-yl-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 113579838
5-pyrrolidin-1-yl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
CID 113579839
5-(Dimethylamino)-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 113579841
5-(Dimethylamino)-2-[2-ethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 113579842

Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074097) is 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is WZPALRJNYJOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-10(9-17)8-15-12(16)6-11(7-13-15)14-4-2-3-5-14/h6-7,17H,1-5,8-9H2.
What are the key properties of 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 251.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).