methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate

C11H12ClN5O4 — CID 106403887

IUPACmethyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCc2ncno2)c(Cl)c1=O
InChIInChI=1S/C11H12ClN5O4/c1-20-9(18)5-17-11(19)10(12)7(4-15-17)13-3-2-8-14-6-16-21-8/h4,6,13H,2-3,5H2,1H3
InChIKeyIGBFUYRNLHANFF-UHFFFAOYSA-N
MW313.70 g/mol
LogP0.11
Rot. Bonds6

About methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 106403887) has the molecular formula C11H12ClN5O4 and a molecular weight of 313.70 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID106403887
Molecular FormulaC11H12ClN5O4
Molecular Weight313.70 g/mol
Exact Mass313.06
IUPAC Namemethyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCc2ncno2)c(Cl)c1=O
InChIInChI=1S/C11H12ClN5O4/c1-20-9(18)5-17-11(19)10(12)7(4-15-17)13-3-2-8-14-6-16-21-8/h4,6,13H,2-3,5H2,1H3
InChIKeyIGBFUYRNLHANFF-UHFFFAOYSA-N
XLogP0.11
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844
4-chloro-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 106403998
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
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
methyl 2-[5-chloro-4-(1,2-oxazol-3-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114440597
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate (CID 106403887) is methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCc2ncno2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is IGBFUYRNLHANFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O4/c1-20-9(18)5-17-11(19)10(12)7(4-15-17)13-3-2-8-14-6-16-21-8/h4,6,13H,2-3,5H2,1H3.
What are the key properties of methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 313.70 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106403887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).