ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate

C9H8N4O3 — CID 104672241

IUPACethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccnnc2)n1
InChIInChI=1S/C9H8N4O3/c1-2-15-9(14)7-12-8(16-13-7)6-3-4-10-11-5-6/h3-5H,2H2,1H3
InChIKeyTUMCXXXUQXHYHN-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.70
Rot. Bonds3

About ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate

ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate (PubChem CID 104672241) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
PubChem CID104672241
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Nameethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccnnc2)n1
InChIInChI=1S/C9H8N4O3/c1-2-15-9(14)7-12-8(16-13-7)6-3-4-10-11-5-6/h3-5H,2H2,1H3
InChIKeyTUMCXXXUQXHYHN-UHFFFAOYSA-N
XLogP0.70
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362
ethyl 5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379364
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81117011

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate (CID 104672241) is ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccnnc2)n1.
What is the InChIKey of ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is TUMCXXXUQXHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-2-15-9(14)7-12-8(16-13-7)6-3-4-10-11-5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 104672241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).