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

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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).