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

C18H14F3N3O4S — CID 10410135

IUPAC5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2cccnc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-29(26,27)14-6-4-12(5-7-14)15-10-23-24(11-18(19,20)21)17(25)16(15)28-13-3-2-8-22-9-13/h2-10H,11H2,1H3
InChIKeyNICPALOBHSRDCA-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.06
Rot. Bonds5

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

5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10410135) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10410135
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2cccnc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-29(26,27)14-6-4-12(5-7-14)15-10-23-24(11-18(19,20)21)17(25)16(15)28-13-3-2-8-22-9-13/h2-10H,11H2,1H3
InChIKeyNICPALOBHSRDCA-UHFFFAOYSA-N
XLogP3.06
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10410135) is 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2cccnc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NICPALOBHSRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-29(26,27)14-6-4-12(5-7-14)15-10-23-24(11-18(19,20)21)17(25)16(15)28-13-3-2-8-22-9-13/h2-10H,11H2,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 425.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-pyridin-3-yloxy-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10410135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).