2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid

C17H13F2N3O2 — CID 146091068

IUPAC2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3cnn(CC(F)F)c3)ccc2c1
InChIInChI=1S/C17H13F2N3O2/c18-16(19)10-22-9-11(8-20-22)1-4-14-5-2-12-7-13(17(23)24)3-6-15(12)21-14/h1-9,16H,10H2,(H,23,24)/b4-1+
InChIKeyAAGMHBKOKZOHAM-DAFODLJHSA-N
MW329.31 g/mol
LogP3.57
Rot. Bonds5

About 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid

2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid (PubChem CID 146091068) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid
PubChem CID146091068
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3cnn(CC(F)F)c3)ccc2c1
InChIInChI=1S/C17H13F2N3O2/c18-16(19)10-22-9-11(8-20-22)1-4-14-5-2-12-7-13(17(23)24)3-6-15(12)21-14/h1-9,16H,10H2,(H,23,24)/b4-1+
InChIKeyAAGMHBKOKZOHAM-DAFODLJHSA-N
XLogP3.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid (CID 146091068) is 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid is O=C(O)c1ccc2nc(/C=C/c3cnn(CC(F)F)c3)ccc2c1.
What is the InChIKey of 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid?
The InChIKey is AAGMHBKOKZOHAM-DAFODLJHSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c18-16(19)10-22-9-11(8-20-22)1-4-14-5-2-12-7-13(17(23)24)3-6-15(12)21-14/h1-9,16H,10H2,(H,23,24)/b4-1+.
What are the key properties of 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid?
2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethenyl]quinoline-6-carboxylic acid is sourced from PubChem (CID 146091068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).