ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate

C13H18N4O4 — CID 16883420

IUPACethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1
InChIInChI=1S/C13H18N4O4/c1-3-21-13(19)12(18)17-8-6-16(7-9-17)10-4-5-11(20-2)15-14-10/h4-5H,3,6-9H2,1-2H3
InChIKeyVWIXQSDIJQRTSH-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.30
Rot. Bonds3

About ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate (PubChem CID 16883420) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate
PubChem CID16883420
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1
InChIInChI=1S/C13H18N4O4/c1-3-21-13(19)12(18)17-8-6-16(7-9-17)10-4-5-11(20-2)15-14-10/h4-5H,3,6-9H2,1-2H3
InChIKeyVWIXQSDIJQRTSH-UHFFFAOYSA-N
XLogP-0.30
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(6-methoxy-3-pyridazinyl)-1-piperazinecarboxylate
CID 16883423
1-[(S)-3-[6-(dimethylamino)-3-pyridazinyloxy]-1-pyrrolidinyl]-2-ethoxy-1-ethanone
CID 100635030
3-Ethoxy-6-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]pyridazine
CID 75501963
2-[4-(6-Ethoxypyridazin-3-yl)piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 132369763
1-Ethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]piperazin-2-one
CID 154763933
Methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate
CID 45199256
Ethyl 2-(4-(6-methoxypyridazin-3-yl)piperazin-1-yl)-2-oxoacetate hydrochloride
CID 45284010
[6-(6-methoxypyridazin-3-yl)-7-oxo-3,5-dihydro-2H-[1,4]oxathiino[2,3-c]pyrrol-5-yl] 4-methylpiperazine-1-carboxylate
CID 21438295
1-(4-Cyclobutylpiperazin-1-yl)-2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 57443047
Ethyl (6-morpholin-4-ylpyridazin-3-yl) carbonate
CID 70249585
CID 90183779
CID 90183779
3-[4-(6-Methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
CID 123724605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate (CID 16883420) is ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1.
What is the InChIKey of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is VWIXQSDIJQRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-21-13(19)12(18)17-8-6-16(7-9-17)10-4-5-11(20-2)15-14-10/h4-5H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 294.31 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 16883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).