5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

C20H13F2N3O3 — CID 44816721

IUPAC5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C20H13F2N3O3/c21-15-6-7-16(22)18-17(15)19(26)14(20(27)28)11-24(18)10-12-2-4-13(5-3-12)25-9-1-8-23-25/h1-9,11H,10H2,(H,27,28)
InChIKeyUGQZQJAFHKQUTL-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.21
Rot. Bonds4

About 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 44816721) has the molecular formula C20H13F2N3O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
PubChem CID44816721
Molecular FormulaC20H13F2N3O3
Molecular Weight381.34 g/mol
Exact Mass381.09
IUPAC Name5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C20H13F2N3O3/c21-15-6-7-16(22)18-17(15)19(26)14(20(27)28)11-24(18)10-12-2-4-13(5-3-12)25-9-1-8-23-25/h1-9,11H,10H2,(H,27,28)
InChIKeyUGQZQJAFHKQUTL-UHFFFAOYSA-N
XLogP3.21
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (CID 44816721) is 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is UGQZQJAFHKQUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3/c21-15-6-7-16(22)18-17(15)19(26)14(20(27)28)11-24(18)10-12-2-4-13(5-3-12)25-9-1-8-23-25/h1-9,11H,10H2,(H,27,28).
What are the key properties of 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 381.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 44816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).