methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate

C11H12BrN5O4 — CID 114434378

IUPACmethyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2nc(C)no2)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O4/c1-6-15-8(21-16-6)4-13-7-3-14-17(5-9(18)20-2)11(19)10(7)12/h3,13H,4-5H2,1-2H3
InChIKeyCWSUXZPDPARUFN-UHFFFAOYSA-N
MW358.15 g/mol
LogP0.48
Rot. Bonds5

About methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114434378) has the molecular formula C11H12BrN5O4 and a molecular weight of 358.15 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114434378
Molecular FormulaC11H12BrN5O4
Molecular Weight358.15 g/mol
Exact Mass357.01
IUPAC Namemethyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2nc(C)no2)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O4/c1-6-15-8(21-16-6)4-13-7-3-14-17(5-9(18)20-2)11(19)10(7)12/h3,13H,4-5H2,1-2H3
InChIKeyCWSUXZPDPARUFN-UHFFFAOYSA-N
XLogP0.48
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434376
4-bromo-2-(cyclopropylmethyl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyridazin-3-one
CID 114434385
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
methyl 2-[5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114438589
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114438861
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
4-chloro-2-(2-methoxyethyl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyridazin-3-one
CID 114434381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate (CID 114434378) is methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2nc(C)no2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is CWSUXZPDPARUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O4/c1-6-15-8(21-16-6)4-13-7-3-14-17(5-9(18)20-2)11(19)10(7)12/h3,13H,4-5H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 358.15 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114434378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).