5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one

C17H16ClF3N4O2 — CID 138471814

IUPAC5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@H](c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27)/t10-/m1/s1
InChIKeyCCRGFXCYRKYMOY-SNVBAGLBSA-N
MW400.79 g/mol
LogP2.85
Rot. Bonds3

About 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471814) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471814
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@H](c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27)/t10-/m1/s1
InChIKeyCCRGFXCYRKYMOY-SNVBAGLBSA-N
XLogP2.85
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-(4-benzyl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 734445
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
5-(4-benzhydryl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 993406
4-Bromo-5-(4-(2-methylbenzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 17466271
5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471562
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138471814) is 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one is C[C@H](c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is CCRGFXCYRKYMOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27)/t10-/m1/s1.
What are the key properties of 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 400.79 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).