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

C20H14F3N3S — CID 11717962

IUPAC2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCSc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1
InChIInChI=1S/C20H14F3N3S/c1-27-14-8-6-13(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
InChIKeyFXQNXWQCELHBIH-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.83
Rot. Bonds3

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

2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (PubChem CID 11717962) has the molecular formula C20H14F3N3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
PubChem CID11717962
Molecular FormulaC20H14F3N3S
Molecular Weight385.41 g/mol
Exact Mass385.09
IUPAC Name2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCSc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1
InChIInChI=1S/C20H14F3N3S/c1-27-14-8-6-13(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
InChIKeyFXQNXWQCELHBIH-UHFFFAOYSA-N
XLogP5.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The IUPAC name of 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (CID 11717962) is 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is CSc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The InChIKey is FXQNXWQCELHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3S/c1-27-14-8-6-13(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-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline has a molecular weight of 385.41 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is sourced from PubChem (CID 11717962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).