2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one

C20H19ClN8O — CID 133281312

IUPAC2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccc4nncn4n3)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C20H19ClN8O/c21-19-16(12-23-28(20(19)30)13-15-4-2-1-3-5-15)26-8-10-27(11-9-26)18-7-6-17-24-22-14-29(17)25-18/h1-7,12,14H,8-11,13H2
InChIKeyDBWFDFCHEBMTOY-UHFFFAOYSA-N
MW422.88 g/mol
LogP1.71
Rot. Bonds4

About 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one

2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 133281312) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID133281312
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccc4nncn4n3)CC2)cnn1Cc1ccccc1
InChIInChI=1S/C20H19ClN8O/c21-19-16(12-23-28(20(19)30)13-15-4-2-1-3-5-15)26-8-10-27(11-9-26)18-7-6-17-24-22-14-29(17)25-18/h1-7,12,14H,8-11,13H2
InChIKeyDBWFDFCHEBMTOY-UHFFFAOYSA-N
XLogP1.71
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245547
4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 86942820
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
2-benzyl-4-chloro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 133306094
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
CID 19245535
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
CID 133431658
methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 16763812
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245531
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one (CID 133281312) is 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(c3ccc4nncn4n3)CC2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is DBWFDFCHEBMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c21-19-16(12-23-28(20(19)30)13-15-4-2-1-3-5-15)26-8-10-27(11-9-26)18-7-6-17-24-22-14-29(17)25-18/h1-7,12,14H,8-11,13H2.
What are the key properties of 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 422.88 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133281312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).