2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one

C13H20N4O — CID 103073061

IUPAC2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one
SMILESC=C(CN)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H20N4O/c1-11(8-14)10-17-13(18)7-12(9-15-17)16-5-3-2-4-6-16/h7,9H,1-6,8,10,14H2
InChIKeyVWIKMDQOQQMXSU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.75
Rot. Bonds4

About 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one

2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one (PubChem CID 103073061) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one
PubChem CID103073061
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one
SMILESC=C(CN)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H20N4O/c1-11(8-14)10-17-13(18)7-12(9-15-17)16-5-3-2-4-6-16/h7,9H,1-6,8,10,14H2
InChIKeyVWIKMDQOQQMXSU-UHFFFAOYSA-N
XLogP0.75
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
N-[1-(1-Methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]pentanamide
CID 91924039
N-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]-3-methylbutanamide
CID 91924046
2-(Dimethylamino)-N-[1-(1-ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]acetamide
CID 91924057
N-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]butanamide
CID 91924062
N-[1-(1-ethyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidyl]-2,2-dimethylpropanamide
CID 91924064
2-methyl-N-[1-(6-oxo-1H-pyridazin-4-yl)piperidin-4-yl]propanamide
CID 110876539
2,2-dimethyl-N-[1-(6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidyl]propanamide
CID 110876541
3-Methyl-N-[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]butanamide
CID 110876543
2-Methyl-N-[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]propanamide
CID 110876544
N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]propanamide
CID 110876546
N-[1-(1-Methyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-4-YL]butanamide
CID 110876547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one (CID 103073061) is 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one is C=C(CN)Cn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is VWIKMDQOQQMXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(8-14)10-17-13(18)7-12(9-15-17)16-5-3-2-4-6-16/h7,9H,1-6,8,10,14H2.
What are the key properties of 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one?
2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 103073061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).