5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid

C17H11F3N4O3S — CID 145258470

IUPAC5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-n2cc(-c3cccc4ncccc34)cn2)s[nH]1
InChIInChI=1S/C15H10N4OS.C2HF3O2/c20-14-7-15(21-18-14)19-9-10(8-17-19)11-3-1-5-13-12(11)4-2-6-16-13;3-2(4,5)1(6)7/h1-9H,(H,18,20);(H,6,7)
InChIKeyCTPXMYSXBJDYBZ-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.47
Rot. Bonds2

About 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid

5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 145258470) has the molecular formula C17H11F3N4O3S and a molecular weight of 408.36 g/mol. Its IUPAC name is 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID145258470
Molecular FormulaC17H11F3N4O3S
Molecular Weight408.36 g/mol
Exact Mass408.05
IUPAC Name5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-n2cc(-c3cccc4ncccc34)cn2)s[nH]1
InChIInChI=1S/C15H10N4OS.C2HF3O2/c20-14-7-15(21-18-14)19-9-10(8-17-19)11-3-1-5-13-12(11)4-2-6-16-13;3-2(4,5)1(6)7/h1-9H,(H,18,20);(H,6,7)
InChIKeyCTPXMYSXBJDYBZ-UHFFFAOYSA-N
XLogP3.47
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid (CID 145258470) is 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(-n2cc(-c3cccc4ncccc34)cn2)s[nH]1.
What is the InChIKey of 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CTPXMYSXBJDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4OS.C2HF3O2/c20-14-7-15(21-18-14)19-9-10(8-17-19)11-3-1-5-13-12(11)4-2-6-16-13;3-2(4,5)1(6)7/h1-9H,(H,18,20);(H,6,7).
What are the key properties of 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid?
5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 408.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-quinolin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145258470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).