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

C18H20ClF3N4O — CID 133431658

IUPAC2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
SMILESCC1CN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C18H20ClF3N4O/c1-13-10-24(7-8-25(13)12-18(20,21)22)15-9-23-26(17(27)16(15)19)11-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyJBAOSUWEATXZCQ-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.02
Rot. Bonds4

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

2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 133431658) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID133431658
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
SMILESCC1CN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C18H20ClF3N4O/c1-13-10-24(7-8-25(13)12-18(20,21)22)15-9-23-26(17(27)16(15)19)11-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyJBAOSUWEATXZCQ-UHFFFAOYSA-N
XLogP3.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one with MolForge

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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-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
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810
5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-benzyl-4-chloropyridazin-3-one
CID 133271704
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312
5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114443570
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
CID 19245535
2-chloro-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine
CID 133431598
4-chloro-2-[(2-chlorophenyl)methyl]-5-(3,5-dimethylpiperidin-1-yl)pyridazin-3-one
CID 19245512

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one (CID 133431658) is 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one is CC1CN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CCN1CC(F)(F)F.
What is the InChIKey of 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is JBAOSUWEATXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-13-10-24(7-8-25(13)12-18(20,21)22)15-9-23-26(17(27)16(15)19)11-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3.
What are the key properties of 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one?
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 400.83 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133431658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).