3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

C21H15F3N4O4S — CID 59369984

IUPAC3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C21H15F3N4O4S/c1-33(30,31)17-7-3-5-15(13-17)28-18(8-10-25-28)20-19(29)9-11-27(26-20)14-4-2-6-16(12-14)32-21(22,23)24/h2-13H,1H3
InChIKeyANAZVVNGYJDLBA-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 59369984) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID59369984
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C21H15F3N4O4S/c1-33(30,31)17-7-3-5-15(13-17)28-18(8-10-25-28)20-19(29)9-11-27(26-20)14-4-2-6-16(12-14)32-21(22,23)24/h2-13H,1H3
InChIKeyANAZVVNGYJDLBA-UHFFFAOYSA-N
XLogP3.39
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 59369984) is 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is CS(=O)(=O)c1cccc(-n2nccc2-c2nn(-c3cccc(OC(F)(F)F)c3)ccc2=O)c1.
What is the InChIKey of 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is ANAZVVNGYJDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c1-33(30,31)17-7-3-5-15(13-17)28-18(8-10-25-28)20-19(29)9-11-27(26-20)14-4-2-6-16(12-14)32-21(22,23)24/h2-13H,1H3.
What are the key properties of 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 476.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 59369984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).