ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

C14H21ClN4O3 — CID 19245610

IUPACethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N2CCN(CC)CC2)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O3/c1-3-17-5-7-18(8-6-17)11-9-16-19(14(21)13(11)15)10-12(20)22-4-2/h9H,3-8,10H2,1-2H3
InChIKeyKTEVNUJQWGDELG-UHFFFAOYSA-N
MW328.80 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 19245610) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID19245610
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Nameethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N2CCN(CC)CC2)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O3/c1-3-17-5-7-18(8-6-17)11-9-16-19(14(21)13(11)15)10-12(20)22-4-2/h9H,3-8,10H2,1-2H3
InChIKeyKTEVNUJQWGDELG-UHFFFAOYSA-N
XLogP0.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 19245610) is ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(N2CCN(CC)CC2)c(Cl)c1=O.
What is the InChIKey of ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is KTEVNUJQWGDELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O3/c1-3-17-5-7-18(8-6-17)11-9-16-19(14(21)13(11)15)10-12(20)22-4-2/h9H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 328.80 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 19245610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).