4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C22H19F3N2O4S — CID 10050093

IUPAC4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OC2CCc3ccccc32)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-32(29,30)16-9-6-15(7-10-16)18-12-26-27(13-22(23,24)25)21(28)20(18)31-19-11-8-14-4-2-3-5-17(14)19/h2-7,9-10,12,19H,8,11,13H2,1H3
InChIKeyPMFJRKWCAUQCMI-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.94
Rot. Bonds5

About 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10050093) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10050093
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Name4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OC2CCc3ccccc32)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-32(29,30)16-9-6-15(7-10-16)18-12-26-27(13-22(23,24)25)21(28)20(18)31-19-11-8-14-4-2-3-5-17(14)19/h2-7,9-10,12,19H,8,11,13H2,1H3
InChIKeyPMFJRKWCAUQCMI-UHFFFAOYSA-N
XLogP3.94
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10050093) is 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OC2CCc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is PMFJRKWCAUQCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-32(29,30)16-9-6-15(7-10-16)18-12-26-27(13-22(23,24)25)21(28)20(18)31-19-11-8-14-4-2-3-5-17(14)19/h2-7,9-10,12,19H,8,11,13H2,1H3.
What are the key properties of 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 464.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10050093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).