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

C13H19ClN4O4 — CID 45284010

IUPACethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1.Cl
InChIInChI=1S/C13H18N4O4.ClH/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;1H
InChIKeyCLHAGARWYNASMH-UHFFFAOYSA-N
MW330.77 g/mol
LogP0.12
Rot. Bonds3

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

ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride (PubChem CID 45284010) has the molecular formula C13H19ClN4O4 and a molecular weight of 330.77 g/mol. Its IUPAC name is ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride
PubChem CID45284010
Molecular FormulaC13H19ClN4O4
Molecular Weight330.77 g/mol
Exact Mass330.11
IUPAC Nameethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1.Cl
InChIInChI=1S/C13H18N4O4.ClH/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;1H
InChIKeyCLHAGARWYNASMH-UHFFFAOYSA-N
XLogP0.12
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride?
The IUPAC name of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride (CID 45284010) is ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride is CCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1.Cl.
What is the InChIKey of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride?
The InChIKey is CLHAGARWYNASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.ClH/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;1H.
What are the key properties of ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride?
ethyl 2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-oxoacetate;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 0.12, 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;hydrochloride is sourced from PubChem (CID 45284010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).