2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

C20H14F3N3O2S — CID 11567901

IUPAC2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)14-8-6-13(7-9-14)17-12-18(15-4-2-3-5-16(15)24-17)26-11-10-19(25-26)20(21,22)23/h2-12H,1H3
InChIKeyVDYOAKHWMNSGTL-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.51
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (PubChem CID 11567901) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
PubChem CID11567901
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)14-8-6-13(7-9-14)17-12-18(15-4-2-3-5-16(15)24-17)26-11-10-19(25-26)20(21,22)23/h2-12H,1H3
InChIKeyVDYOAKHWMNSGTL-UHFFFAOYSA-N
XLogP4.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (CID 11567901) is 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is CS(=O)(=O)c1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The InChIKey is VDYOAKHWMNSGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-29(27,28)14-8-6-13(7-9-14)17-12-18(15-4-2-3-5-16(15)24-17)26-11-10-19(25-26)20(21,22)23/h2-12H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline has a molecular weight of 417.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is sourced from PubChem (CID 11567901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).