methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

C13H19BrN4O3 — CID 19245560

IUPACmethyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCN1CCN(c2cnn(CC(=O)OC)c(=O)c2Br)CC1
InChIInChI=1S/C13H19BrN4O3/c1-3-16-4-6-17(7-5-16)10-8-15-18(9-11(19)21-2)13(20)12(10)14/h8H,3-7,9H2,1-2H3
InChIKeyPEZBFBQJYSTEGR-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.32
Rot. Bonds4

About methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 19245560) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID19245560
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Namemethyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCN1CCN(c2cnn(CC(=O)OC)c(=O)c2Br)CC1
InChIInChI=1S/C13H19BrN4O3/c1-3-16-4-6-17(7-5-16)10-8-15-18(9-11(19)21-2)13(20)12(10)14/h8H,3-7,9H2,1-2H3
InChIKeyPEZBFBQJYSTEGR-UHFFFAOYSA-N
XLogP0.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 19245560) is methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is CCN1CCN(c2cnn(CC(=O)OC)c(=O)c2Br)CC1.
What is the InChIKey of methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is PEZBFBQJYSTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-3-16-4-6-17(7-5-16)10-8-15-18(9-11(19)21-2)13(20)12(10)14/h8H,3-7,9H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 359.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(4-ethylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 19245560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).