methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate

C12H18ClN3O5 — CID 106311103

IUPACmethyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCCOCCO)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O5/c1-20-10(18)8-16-12(19)11(13)9(7-15-16)14-3-2-5-21-6-4-17/h7,14,17H,2-6,8H2,1H3
InChIKeyYYEOPXQCQWYLHQ-UHFFFAOYSA-N
MW319.75 g/mol
LogP-0.12
Rot. Bonds9

About methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 106311103) has the molecular formula C12H18ClN3O5 and a molecular weight of 319.75 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID106311103
Molecular FormulaC12H18ClN3O5
Molecular Weight319.75 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCCOCCO)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O5/c1-20-10(18)8-16-12(19)11(13)9(7-15-16)14-3-2-5-21-6-4-17/h7,14,17H,2-6,8H2,1H3
InChIKeyYYEOPXQCQWYLHQ-UHFFFAOYSA-N
XLogP-0.12
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 106311130
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
4-chloro-2-(2-hydroxyethyl)-5-(3-propoxypropylamino)pyridazin-3-one
CID 114441017
5-(3-butoxypropylamino)-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442428
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
2-butyl-4-chloro-5-(3-propoxypropylamino)pyridazin-3-one
CID 114440994
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate (CID 106311103) is methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCCOCCO)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is YYEOPXQCQWYLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O5/c1-20-10(18)8-16-12(19)11(13)9(7-15-16)14-3-2-5-21-6-4-17/h7,14,17H,2-6,8H2,1H3.
What are the key properties of methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 319.75 g/mol, XLogP of -0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106311103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).