1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

C22H16FN3O3 — CID 58297059

IUPAC1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC=Cc1cnn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-2-14-10-24-26(12-14)16-8-6-15(7-9-16)11-25-13-17(22(28)29)21(27)20-18(23)4-3-5-19(20)25/h2-10,12-13H,1,11H2,(H,28,29)
InChIKeyYIUIGUKOYZOTPI-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.72
Rot. Bonds5

About 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 58297059) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID58297059
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC=Cc1cnn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-2-14-10-24-26(12-14)16-8-6-15(7-9-16)11-25-13-17(22(28)29)21(27)20-18(23)4-3-5-19(20)25/h2-10,12-13H,1,11H2,(H,28,29)
InChIKeyYIUIGUKOYZOTPI-UHFFFAOYSA-N
XLogP3.72
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 58297059) is 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is C=Cc1cnn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c1.
What is the InChIKey of 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YIUIGUKOYZOTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-2-14-10-24-26(12-14)16-8-6-15(7-9-16)11-25-13-17(22(28)29)21(27)20-18(23)4-3-5-19(20)25/h2-10,12-13H,1,11H2,(H,28,29).
What are the key properties of 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58297059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).