4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one

C13H20ClN3O4 — CID 107389667

IUPAC4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC2COC(C)(C)O2)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O4/c1-13(2)20-8-9(21-13)6-15-10-7-16-17(4-5-19-3)12(18)11(10)14/h7,9,15H,4-6,8H2,1-3H3
InChIKeyJKSIVYAFFCPNGB-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.11
Rot. Bonds6

About 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one

4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 107389667) has the molecular formula C13H20ClN3O4 and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID107389667
Molecular FormulaC13H20ClN3O4
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Name4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC2COC(C)(C)O2)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O4/c1-13(2)20-8-9(21-13)6-15-10-7-16-17(4-5-19-3)12(18)11(10)14/h7,9,15H,4-6,8H2,1-3H3
InChIKeyJKSIVYAFFCPNGB-UHFFFAOYSA-N
XLogP1.11
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-(1,4-dioxan-2-ylmethylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115610747
4-chloro-2-(2-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114436261
4-chloro-2-(2-methoxyethyl)-5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-one
CID 103742961
4-chloro-5-[2-(dimethylamino)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115573762
4-chloro-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115898938
4-chloro-5-[(2-hydroxy-2-methylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 113234186
4-chloro-5-(3-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 113236537
4-chloro-5-[(1-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115899027
4-chloro-2-(2-methoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylamino]pyridazin-3-one
CID 104696007
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
3-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 114439582
4-chloro-2-(2-methoxyethyl)-5-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazin-3-one
CID 115681445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one (CID 107389667) is 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NCC2COC(C)(C)O2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is JKSIVYAFFCPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O4/c1-13(2)20-8-9(21-13)6-15-10-7-16-17(4-5-19-3)12(18)11(10)14/h7,9,15H,4-6,8H2,1-3H3.
What are the key properties of 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 317.77 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 107389667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).