2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one

C24H27ClN4O3 — CID 55346574

IUPAC2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccc(OC)c(CN2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)c1
InChIInChI=1S/C24H27ClN4O3/c1-31-20-8-9-22(32-2)19(14-20)17-27-10-12-28(13-11-27)21-15-26-29(24(30)23(21)25)16-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyHFYWYCNCBGQTNY-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.28
Rot. Bonds7

About 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one

2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 55346574) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID55346574
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccc(OC)c(CN2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)c1
InChIInChI=1S/C24H27ClN4O3/c1-31-20-8-9-22(32-2)19(14-20)17-27-10-12-28(13-11-27)21-15-26-29(24(30)23(21)25)16-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyHFYWYCNCBGQTNY-UHFFFAOYSA-N
XLogP3.28
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one (CID 55346574) is 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one is COc1ccc(OC)c(CN2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)c1.
What is the InChIKey of 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is HFYWYCNCBGQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-31-20-8-9-22(32-2)19(14-20)17-27-10-12-28(13-11-27)21-15-26-29(24(30)23(21)25)16-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16-17H2,1-2H3.
What are the key properties of 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one?
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 454.96 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 55346574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).