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

C18H21F3N2O4S — CID 10047615

IUPAC4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(C)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O4S/c1-17(2,3)11-27-15-14(9-22-23(16(15)24)10-18(19,20)21)12-5-7-13(8-6-12)28(4,25)26/h5-9H,10-11H2,1-4H3
InChIKeyKWEYKNXAIGKUDP-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.30
Rot. Bonds5

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

4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10047615) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10047615
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(C)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O4S/c1-17(2,3)11-27-15-14(9-22-23(16(15)24)10-18(19,20)21)12-5-7-13(8-6-12)28(4,25)26/h5-9H,10-11H2,1-4H3
InChIKeyKWEYKNXAIGKUDP-UHFFFAOYSA-N
XLogP3.30
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10047615) is 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)(C)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KWEYKNXAIGKUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c1-17(2,3)11-27-15-14(9-22-23(16(15)24)10-18(19,20)21)12-5-7-13(8-6-12)28(4,25)26/h5-9H,10-11H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 418.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10047615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).