5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid

C21H13F4N3O3 — CID 46232993

IUPAC5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H13F4N3O3/c22-15-2-1-3-16-18(15)19(29)14(20(30)31)11-27(16)10-12-4-6-13(7-5-12)28-9-8-17(26-28)21(23,24)25/h1-9,11H,10H2,(H,30,31)
InChIKeyLEPJIKBAIBAJEH-UHFFFAOYSA-N
MW431.35 g/mol
LogP4.09
Rot. Bonds4

About 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid

5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 46232993) has the molecular formula C21H13F4N3O3 and a molecular weight of 431.35 g/mol. Its IUPAC name is 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID46232993
Molecular FormulaC21H13F4N3O3
Molecular Weight431.35 g/mol
Exact Mass431.09
IUPAC Name5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H13F4N3O3/c22-15-2-1-3-16-18(15)19(29)14(20(30)31)11-27(16)10-12-4-6-13(7-5-12)28-9-8-17(26-28)21(23,24)25/h1-9,11H,10H2,(H,30,31)
InChIKeyLEPJIKBAIBAJEH-UHFFFAOYSA-N
XLogP4.09
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid (CID 46232993) is 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is LEPJIKBAIBAJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O3/c22-15-2-1-3-16-18(15)19(29)14(20(30)31)11-27(16)10-12-4-6-13(7-5-12)28-9-8-17(26-28)21(23,24)25/h1-9,11H,10H2,(H,30,31).
What are the key properties of 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid?
5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 431.35 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 46232993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).