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

C14H20ClN3O — CID 103065888

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=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
InChIKeyZURHFXBDZRBTIC-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.27
Rot. Bonds4

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 Name2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
PubChem CID103065888
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=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
InChIKeyZURHFXBDZRBTIC-UHFFFAOYSA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
4-chloro-2-ethyl-5-(4-methylpiperidin-1-yl)pyridazin-3(2H)-one
CID 8035028
4-Chloro-5-(4-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one
CID 19245583
2-[2-(Chloromethyl)prop-2-enyl]-5-(dimethylamino)pyridazin-3-one
CID 103065883
2-[2-(Chloromethyl)prop-2-enyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103065886
2-[2-(Chloromethyl)prop-2-enyl]-5-(diethylamino)pyridazin-3-one
CID 103065887
2-[2-(Chloromethyl)prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103065889
2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-[2-(Aminomethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 103073087
2-(5-Chloro-3-methylpentyl)-5-methylpyridazin-3-one
CID 106548483
2-(5-Chloro-3-methylpentyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579369
2-(4-Chlorobutyl)-5-piperidin-1-ylpyridazin-3-one
CID 113579381

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).