4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one

C13H18ClN3O2 — CID 3530335

IUPAC4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C13H18ClN3O2/c1-5-6-15-9-7-16-17(12(19)11(9)14)8-10(18)13(2,3)4/h5,7,15H,1,6,8H2,2-4H3
InChIKeyCEFQCHLCQNNNCZ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.11
Rot. Bonds5

About 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one

4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one (PubChem CID 3530335) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one
PubChem CID3530335
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C13H18ClN3O2/c1-5-6-15-9-7-16-17(12(19)11(9)14)8-10(18)13(2,3)4/h5,7,15H,1,6,8H2,2-4H3
InChIKeyCEFQCHLCQNNNCZ-UHFFFAOYSA-N
XLogP2.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.11
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

4-chloro-5-(methylamino)-2-(2-oxopropyl)-3(2H)-pyridazinone
CID 1474915
4-chloro-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone
CID 1490411
4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone
CID 1490412
5-(allylamino)-4-chloro-2-(2-oxopropyl)-3(2H)-pyridazinone
CID 2767700
4-Chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one
CID 47184858
2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N-ethyl-N-methylpropanamide
CID 103111551
4-Chloro-5-(2,2-dimethylbutylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 103462359
4-Chloro-5-(2,2-dimethylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 103462405
4-Chloro-5-(2,2-dimethylbutylamino)-2-methylpyridazin-3-one
CID 103462448
4-Chloro-5-(2,2-dimethylbutylamino)-2-propylpyridazin-3-one
CID 103462450
2-Butyl-4-chloro-5-(2,2-dimethylbutylamino)pyridazin-3-one
CID 103462488
4-Chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one
CID 103462547

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one (CID 3530335) is 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one is C=CCNc1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one?
The InChIKey is CEFQCHLCQNNNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-5-6-15-9-7-16-17(12(19)11(9)14)8-10(18)13(2,3)4/h5,7,15H,1,6,8H2,2-4H3.
What are the key properties of 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one?
4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one has a molecular weight of 283.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one is sourced from PubChem (CID 3530335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).