5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C17H16ClF3N4O3 — CID 138471810

IUPAC5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@H]1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C17H16ClF3N4O3/c1-10-7-24(8-11-4-2-3-5-13(11)28-17(19,20)21)14(26)9-25(10)12-6-22-23-16(27)15(12)18/h2-6,10H,7-9H2,1H3,(H,23,27)/t10-/m0/s1
InChIKeyYXNYJGLLIZDQOE-JTQLQIEISA-N
MW416.79 g/mol
LogP2.56
Rot. Bonds4

About 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471810) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471810
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@H]1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C17H16ClF3N4O3/c1-10-7-24(8-11-4-2-3-5-13(11)28-17(19,20)21)14(26)9-25(10)12-6-22-23-16(27)15(12)18/h2-6,10H,7-9H2,1H3,(H,23,27)/t10-/m0/s1
InChIKeyYXNYJGLLIZDQOE-JTQLQIEISA-N
XLogP2.56
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138471810) is 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is C[C@H]1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is YXNYJGLLIZDQOE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c1-10-7-24(8-11-4-2-3-5-13(11)28-17(19,20)21)14(26)9-25(10)12-6-22-23-16(27)15(12)18/h2-6,10H,7-9H2,1H3,(H,23,27)/t10-/m0/s1.
What are the key properties of 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 416.79 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2S)-2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).