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

C₁₄H₂₀ClN₃O — CID 103065888

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

2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one (PubChem CID 103065888) has the molecular formula C₁₄H₂₀ClN₃O and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
• PubChem CID: 103065888
• Molecular Formula: C₁₄H₂₀ClN₃O
• Molecular Weight: 281.79 g/mol
• Exact Mass: 281.13
• IUPAC Name: 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
• SMILES: C=C(CCl)Cn1ncc(N2CCC(C)CC2)cc1=O
• InChI: InChI=1S/C14H20ClN3O/c1-11-3-5-17(6-4-11)13-7-14(19)18(16-9-13)10-12(2)8-15/h7,9,11H,2-6,8,10H2,1H3
• InChIKey: ZURHFXBDZRBTIC-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.79
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?

The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one (CID 103065888) is 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one.

What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?

The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one is C=C(CCl)Cn1ncc(N2CCC(C)CC2)cc1=O.

What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?

The InChIKey is ZURHFXBDZRBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-11-3-5-17(6-4-11)13-7-14(19)18(16-9-13)10-12(2)8-15/h7,9,11H,2-6,8,10H2,1H3.

What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one?

2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 281.79 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 103065888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103065888 — identifiers, structure, computed properties (public domain)

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