methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate

C18H21ClN4O3 — CID 16763812

IUPACmethyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1=O
InChIInChI=1S/C18H21ClN4O3/c1-26-16(24)13-23-18(25)17(19)15(11-20-23)22-9-7-21(8-10-22)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyDGABOWUTVDHMBL-UHFFFAOYSA-N
MW376.84 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate

methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 16763812) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID16763812
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1=O
InChIInChI=1S/C18H21ClN4O3/c1-26-16(24)13-23-18(25)17(19)15(11-20-23)22-9-7-21(8-10-22)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyDGABOWUTVDHMBL-UHFFFAOYSA-N
XLogP1.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245547
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
CID 15549348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate (CID 16763812) is methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is DGABOWUTVDHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-26-16(24)13-23-18(25)17(19)15(11-20-23)22-9-7-21(8-10-22)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 376.84 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 16763812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).