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

C22H21F3N2O3S — CID 10297634

IUPAC5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-3-4-15-5-7-17(8-6-15)20-19(13-26-27(21(20)28)14-22(23,24)25)16-9-11-18(12-10-16)31(2,29)30/h5-13H,3-4,14H2,1-2H3
InChIKeyUYMGEMAFTUQADA-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.50
Rot. Bonds6

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

5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10297634) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10297634
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-3-4-15-5-7-17(8-6-15)20-19(13-26-27(21(20)28)14-22(23,24)25)16-9-11-18(12-10-16)31(2,29)30/h5-13H,3-4,14H2,1-2H3
InChIKeyUYMGEMAFTUQADA-UHFFFAOYSA-N
XLogP4.50
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10297634) is 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UYMGEMAFTUQADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-3-4-15-5-7-17(8-6-15)20-19(13-26-27(21(20)28)14-22(23,24)25)16-9-11-18(12-10-16)31(2,29)30/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 450.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-(4-propylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10297634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).