5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one

C16H18ClN3O3 — CID 49226121

IUPAC5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(NCc2cccc3c2OCO3)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O3/c1-16(2,3)20-15(21)13(17)11(8-19-20)18-7-10-5-4-6-12-14(10)23-9-22-12/h4-6,8,18H,7,9H2,1-3H3
InChIKeyBAQLZUXJEYQFJT-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.99
Rot. Bonds3

About 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one

5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 49226121) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID49226121
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(NCc2cccc3c2OCO3)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O3/c1-16(2,3)20-15(21)13(17)11(8-19-20)18-7-10-5-4-6-12-14(10)23-9-22-12/h4-6,8,18H,7,9H2,1-3H3
InChIKeyBAQLZUXJEYQFJT-UHFFFAOYSA-N
XLogP2.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one (CID 49226121) is 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one is CC(C)(C)n1ncc(NCc2cccc3c2OCO3)c(Cl)c1=O.
What is the InChIKey of 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is BAQLZUXJEYQFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16(2,3)20-15(21)13(17)11(8-19-20)18-7-10-5-4-6-12-14(10)23-9-22-12/h4-6,8,18H,7,9H2,1-3H3.
What are the key properties of 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one?
5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 335.79 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 49226121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).