5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one

C12H19N3O — CID 176827734

IUPAC5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one
SMILESCN1CC(n2ncc(C(C)(C)C)cc2=O)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)9-5-11(16)15(13-6-9)10-7-14(4)8-10/h5-6,10H,7-8H2,1-4H3
InChIKeyJWXBJNVTUNUGLH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.03
Rot. Bonds1

About 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one

5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one (PubChem CID 176827734) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one
PubChem CID176827734
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one
SMILESCN1CC(n2ncc(C(C)(C)C)cc2=O)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)9-5-11(16)15(13-6-9)10-7-14(4)8-10/h5-6,10H,7-8H2,1-4H3
InChIKeyJWXBJNVTUNUGLH-UHFFFAOYSA-N
XLogP1.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one?
The IUPAC name of 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one (CID 176827734) is 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one.
What is the SMILES notation for 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one?
The canonical SMILES for 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one is CN1CC(n2ncc(C(C)(C)C)cc2=O)C1.
What is the InChIKey of 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one?
The InChIKey is JWXBJNVTUNUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)9-5-11(16)15(13-6-9)10-7-14(4)8-10/h5-6,10H,7-8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one?
5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1-methylazetidin-3-yl)pyridazin-3-one is sourced from PubChem (CID 176827734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).