5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C20H24F3N3O4S — CID 10095726

IUPAC5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCCCC2)cc1
InChIInChI=1S/C20H24F3N3O4S/c1-31(28,29)16-7-5-15(6-8-16)17-13-24-26(14-20(21,22)23)19(27)18(17)30-12-11-25-9-3-2-4-10-25/h5-8,13H,2-4,9-12,14H2,1H3
InChIKeyNAQIFEQZUMIOTN-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.74
Rot. Bonds7

About 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10095726) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10095726
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCCCC2)cc1
InChIInChI=1S/C20H24F3N3O4S/c1-31(28,29)16-7-5-15(6-8-16)17-13-24-26(14-20(21,22)23)19(27)18(17)30-12-11-25-9-3-2-4-10-25/h5-8,13H,2-4,9-12,14H2,1H3
InChIKeyNAQIFEQZUMIOTN-UHFFFAOYSA-N
XLogP2.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Benzyl-4-isopropoxy-5-(4-methanesulfonyl-phenyl)-2H-pyridazin-3-one
CID 10363491
2-Benzyl-4-cyclopropylmethoxy-5-(4-methanesulfonyl-phenyl)-2H-pyridazin-3-one
CID 44370777
2-(2,2,2-Trifluoroethyl)-4-(2,2-dimethylpropoxy)-5-[4-(methylsulfonyl)phenyl]-3(2H)-pyridazinone
CID 10047615
2-(2,2,2-Trifluoroethyl)-4-(2-hydroxy-2-methyl-1-propoxy)-5-[4-(aminosulfonyl)phenyl]-3(2H)-pyridazinone
CID 10112898
4-[5-(3-Hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
CID 10113819
4-Cyclohexyloxy-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10137543
2-(2,2,2-trifluoroethyl)-4-(3-hydroxy-2,2-dimethyl-1-propoxy)-5-[4-(aminosulfonyl)phenyl]-3(2H)-pyridazinone
CID 10137832
4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
CID 10159168
4-[5-[(2S)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
CID 10159169
4-(Cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10179219
4-(3-Hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10181352
4-(2-Hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10202281

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10095726) is 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCCCC2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NAQIFEQZUMIOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-31(28,29)16-7-5-15(6-8-16)17-13-24-26(14-20(21,22)23)19(27)18(17)30-12-11-25-9-3-2-4-10-25/h5-8,13H,2-4,9-12,14H2,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 459.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-(2-piperidin-1-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).