5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one

C12H19N3O — CID 106548865

IUPAC5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CNCCC)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H19N3O/c1-4-5-13-7-11(3)9-15-12(16)6-10(2)8-14-15/h6,8,13H,3-5,7,9H2,1-2H3
InChIKeyAZVIIKBCIJIGSH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.11
Rot. Bonds6

About 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one

5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 106548865) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one
PubChem CID106548865
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CNCCC)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H19N3O/c1-4-5-13-7-11(3)9-15-12(16)6-10(2)8-14-15/h6,8,13H,3-5,7,9H2,1-2H3
InChIKeyAZVIIKBCIJIGSH-UHFFFAOYSA-N
XLogP1.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-methylpyridazin-3-one
CID 106548347
5-Methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
CID 106549116
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
N-(2-methylpropyl)-6-oxo-1H-pyridazine-4-carboxamide
CID 20785128
5-(Aminomethyl)-2-ethylpyridazin-3(2H)-one
CID 21066412
4-(Aminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 23018232
4-(Aminomethyl)-2-(2-methylpropyl)pyridazin-3-one;hydrochloride
CID 23018258
N-ethyl-2-methyl-3-oxopyridazine-4-carboxamide
CID 89020618
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
4-Methanimidoyl-5-(methylamino)-2-prop-2-enylpyridazin-3-one
CID 156187890
Ethane;5-methyl-2-propan-2-ylpyridazin-3-one
CID 169135485
6-oxo-N-propan-2-yl-1H-pyridazine-4-carboxamide
CID 170237311

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one (CID 106548865) is 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one is C=C(CNCCC)Cn1ncc(C)cc1=O.
What is the InChIKey of 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is AZVIIKBCIJIGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-5-13-7-11(3)9-15-12(16)6-10(2)8-14-15/h6,8,13H,3-5,7,9H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one?
5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 106548865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).