4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline

C18H12F3N3S — CID 70180044

IUPAC4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline
SMILESCc1cc(C(F)(F)F)n(-c2cc(-c3cccs3)nc3ccccc23)n1
InChIInChI=1S/C18H12F3N3S/c1-11-9-17(18(19,20)21)24(23-11)15-10-14(16-7-4-8-25-16)22-13-6-3-2-5-12(13)15/h2-10H,1H3
InChIKeyATLYRGSYOXOMNL-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.48
Rot. Bonds2

About 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline

4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline (PubChem CID 70180044) has the molecular formula C18H12F3N3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline
PubChem CID70180044
Molecular FormulaC18H12F3N3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline
SMILESCc1cc(C(F)(F)F)n(-c2cc(-c3cccs3)nc3ccccc23)n1
InChIInChI=1S/C18H12F3N3S/c1-11-9-17(18(19,20)21)24(23-11)15-10-14(16-7-4-8-25-16)22-13-6-3-2-5-12(13)15/h2-10H,1H3
InChIKeyATLYRGSYOXOMNL-UHFFFAOYSA-N
XLogP5.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Thienyl)quinoline
CID 251365
4-(3-(thiophen-2-yl)-1H-pyrazol-4-yl)quinoline
CID 11054978
5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 59632565
2-Methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole
CID 755405
2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]quinoline
CID 6056275
2-(5-Thiophen-2-ylthiophen-2-yl)quinolin-4-amine
CID 44523429
2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906863
4-(Piperidin-1-yl)-2-(thiophen-2-yl)quinoline
CID 704268
4-Quinolinamine, 2-(2-thienyl)-
CID 453080
2-(1-Thiophen-2-ylethenyl)quinoline
CID 53315781
4-(1-Thiophen-2-ylpyrazol-4-yl)quinoline
CID 70681380
3-(4-Bromophenyl)-1-phenyl-4-thiophen-2-ylpyrazolo[4,5-c]quinoline
CID 145968725

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline (CID 70180044) is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline is Cc1cc(C(F)(F)F)n(-c2cc(-c3cccs3)nc3ccccc23)n1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline?
The InChIKey is ATLYRGSYOXOMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3S/c1-11-9-17(18(19,20)21)24(23-11)15-10-14(16-7-4-8-25-16)22-13-6-3-2-5-12(13)15/h2-10H,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline?
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline has a molecular weight of 359.38 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-2-thiophen-2-ylquinoline is sourced from PubChem (CID 70180044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).