5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

C22H19ClF3N3O3 — CID 138471976

IUPAC5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESO=c1cc(-c2c(Cl)cnn(C3CCCCO3)c2=O)ccn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c23-17-12-27-29(19-7-3-4-10-32-19)21(31)20(17)14-8-9-28(18(30)11-14)13-15-5-1-2-6-16(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2
InChIKeyWITICNLPXNJITH-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.49
Rot. Bonds4

About 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (PubChem CID 138471976) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
PubChem CID138471976
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESO=c1cc(-c2c(Cl)cnn(C3CCCCO3)c2=O)ccn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c23-17-12-27-29(19-7-3-4-10-32-19)21(31)20(17)14-8-9-28(18(30)11-14)13-15-5-1-2-6-16(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2
InChIKeyWITICNLPXNJITH-UHFFFAOYSA-N
XLogP4.49
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471571
5-[5-Methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471637
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471646
4-Methyl-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]pyridazin-3-one
CID 138471868
5-Chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 138471894
4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138471938
4-Chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one
CID 138471951
4-Chloro-5-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138472000
5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138472060
5-Methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 138472101
4-Chloro-5-[4-[[2-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138472118
4-chloro-5-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138472267

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The IUPAC name of 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (CID 138471976) is 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is O=c1cc(-c2c(Cl)cnn(C3CCCCO3)c2=O)ccn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The InChIKey is WITICNLPXNJITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-17-12-27-29(19-7-3-4-10-32-19)21(31)20(17)14-8-9-28(18(30)11-14)13-15-5-1-2-6-16(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2.
What are the key properties of 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one has a molecular weight of 465.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(oxan-2-yl)-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 138471976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).