5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C21H15F2N3O3 — CID 24967069

IUPAC5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)c(F)c2)cn1
InChIInChI=1S/C21H15F2N3O3/c1-25-9-14(8-24-25)12-5-6-13(17(23)7-12)10-26-11-15(21(28)29)20(27)19-16(22)3-2-4-18(19)26/h2-9,11H,10H2,1H3,(H,28,29)
InChIKeyIXQWDPOYUPQACG-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.43
Rot. Bonds4

About 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24967069) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24967069
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)c(F)c2)cn1
InChIInChI=1S/C21H15F2N3O3/c1-25-9-14(8-24-25)12-5-6-13(17(23)7-12)10-26-11-15(21(28)29)20(27)19-16(22)3-2-4-18(19)26/h2-9,11H,10H2,1H3,(H,28,29)
InChIKeyIXQWDPOYUPQACG-UHFFFAOYSA-N
XLogP3.43
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24967069) is 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)c(F)c2)cn1.
What is the InChIKey of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IXQWDPOYUPQACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c1-25-9-14(8-24-25)12-5-6-13(17(23)7-12)10-26-11-15(21(28)29)20(27)19-16(22)3-2-4-18(19)26/h2-9,11H,10H2,1H3,(H,28,29).
What are the key properties of 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 395.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24967069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).