benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate|Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate|benzyl 4-[...

General Information

Structure

Molecular Formula

C₂₀H₂₃ClN₄O₅

Molecular Mass

434.87342

Exact Mass

434.13569754

Charge

InChI

InChI=1S/C20H23ClN4O5/c1-2-29-17(26)13-25-19(27)18(21)16(12-22-25)23-8-10-24(11-9-23)20(28)30-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3

InChIKey

ZZGGBXQOENHJLN-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1

Isomeric Smiles

c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)OCC)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6615729

LogD (pH = 7.4)

1.6615756

Log P

1.6615756

Molar Refractivity

111.5029

Polarizability

42.12284

Polar Surface Area

91.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate

Synonyms

Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate4-[5-Chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine, N1-CBZ protectedBenzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1 ,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazinebenzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD09864828

PubChem SID

162048898

PubChem CID

42544121

Registration numbers