3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one

C16H21N3O — CID 82445478

IUPAC3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
SMILESCCCNCc1cc(-c2ccc(CC)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(4-2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20)
InChIKeyXCUWTLJHGAYJIR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.50
Rot. Bonds6

About 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one

3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one (PubChem CID 82445478) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
PubChem CID82445478
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
SMILESCCCNCc1cc(-c2ccc(CC)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O/c1-3-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(4-2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20)
InChIKeyXCUWTLJHGAYJIR-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445383
5-(propylaminomethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridazin-6-one
CID 82445656
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445482
5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445487
3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1H-pyridazin-6-one
CID 82445686
5-(ethylaminomethyl)-3-(4-propan-2-ylphenyl)-1H-pyridazin-6-one
CID 82445513
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
3-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82446278
3-(butylaminomethyl)-6-(4-ethylphenyl)-1H-pyridin-2-one
CID 82520675
3-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1H-pyridazin-6-one
CID 82446251
5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446488

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one (CID 82445478) is 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one is CCCNCc1cc(-c2ccc(CC)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one?
The InChIKey is XCUWTLJHGAYJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-9-17-11-14-10-15(18-19-16(14)20)13-7-5-12(4-2)6-8-13/h5-8,10,17H,3-4,9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one?
3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one has a molecular weight of 271.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).