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

C19H22F3N3O5S — CID 10389575

IUPAC5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCOCC2)cc1
InChIInChI=1S/C19H22F3N3O5S/c1-31(27,28)15-4-2-14(3-5-15)16-12-23-25(13-19(20,21)22)18(26)17(16)30-11-8-24-6-9-29-10-7-24/h2-5,12H,6-11,13H2,1H3
InChIKeyKIFPIAXXVPSOMS-UHFFFAOYSA-N
MW461.46 g/mol
LogP1.59
Rot. Bonds7

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

5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10389575) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10389575
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCOCC2)cc1
InChIInChI=1S/C19H22F3N3O5S/c1-31(27,28)15-4-2-14(3-5-15)16-12-23-25(13-19(20,21)22)18(26)17(16)30-11-8-24-6-9-29-10-7-24/h2-5,12H,6-11,13H2,1H3
InChIKeyKIFPIAXXVPSOMS-UHFFFAOYSA-N
XLogP1.59
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10389575) is 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCCN2CCOCC2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KIFPIAXXVPSOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-31(27,28)15-4-2-14(3-5-15)16-12-23-25(13-19(20,21)22)18(26)17(16)30-11-8-24-6-9-29-10-7-24/h2-5,12H,6-11,13H2,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 461.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10389575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).