methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate

C23H22Cl2N4O3 — CID 36519087

IUPACmethyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1=O
InChIInChI=1S/C23H22Cl2N4O3/c1-32-23(31)18-4-2-3-5-19(18)29-22(30)21(25)20(14-26-29)28-12-10-27(11-13-28)15-16-6-8-17(24)9-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyGOAVIPCQROPWAI-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.65
Rot. Bonds5

About methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate (PubChem CID 36519087) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
PubChem CID36519087
Molecular FormulaC23H22Cl2N4O3
Molecular Weight473.36 g/mol
Exact Mass472.11
IUPAC Namemethyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1=O
InChIInChI=1S/C23H22Cl2N4O3/c1-32-23(31)18-4-2-3-5-19(18)29-22(30)21(25)20(14-26-29)28-12-10-27(11-13-28)15-16-6-8-17(24)9-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyGOAVIPCQROPWAI-UHFFFAOYSA-N
XLogP3.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
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-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 55601758
methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 16763812
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate (CID 36519087) is methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is GOAVIPCQROPWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c1-32-23(31)18-4-2-3-5-19(18)29-22(30)21(25)20(14-26-29)28-12-10-27(11-13-28)15-16-6-8-17(24)9-7-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 473.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 36519087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).