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

C13H19ClN4O3 — CID 19245609

IUPACethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-3-21-11(19)9-18-13(20)12(14)10(8-15-18)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3
InChIKeyCGZCUDFVGQKXIA-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.21
Rot. Bonds4

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

ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 19245609) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID19245609
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Nameethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-3-21-11(19)9-18-13(20)12(14)10(8-15-18)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3
InChIKeyCGZCUDFVGQKXIA-UHFFFAOYSA-N
XLogP0.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.21
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-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 19245609) is ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Cl)c1=O.
What is the InChIKey of ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is CGZCUDFVGQKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-3-21-11(19)9-18-13(20)12(14)10(8-15-18)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-[5-chloro-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 314.77 g/mol, XLogP of 0.21, 4 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-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 19245609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).