2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

C14H20ClN3O2 — CID 103065891

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(OC)CC2)cc1=O
InChIInChI=1S/C14H20ClN3O2/c1-11(8-15)10-18-14(19)7-12(9-16-18)17-5-3-13(20-2)4-6-17/h7,9,13H,1,3-6,8,10H2,2H3
InChIKeyWINGMGWRSUVKLS-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (PubChem CID 103065891) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
PubChem CID103065891
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(OC)CC2)cc1=O
InChIInChI=1S/C14H20ClN3O2/c1-11(8-15)10-18-14(19)7-12(9-16-18)17-5-3-13(20-2)4-6-17/h7,9,13H,1,3-6,8,10H2,2H3
InChIKeyWINGMGWRSUVKLS-UHFFFAOYSA-N
XLogP1.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398775
2-(2-azidoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 114396859
propan-2-yl 2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394176
2-(3-hydroxybutyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114396739
5-(4-methoxypiperidin-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one
CID 114395969
methyl 3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanoate
CID 114394179
2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114394487
2-(3-amino-2-methylpropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114393796
2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927
2-(5-hydroxyhexyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114397171
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2-amino-3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 114394188

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (CID 103065891) is 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is C=C(CCl)Cn1ncc(N2CCC(OC)CC2)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The InChIKey is WINGMGWRSUVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-11(8-15)10-18-14(19)7-12(9-16-18)17-5-3-13(20-2)4-6-17/h7,9,13H,1,3-6,8,10H2,2H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one has a molecular weight of 297.79 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 103065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).