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

C20H13F2N3O3 — CID 24963518

IUPAC5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cn[nH]c3)cc2F)c2cccc(F)c2c1=O
InChIInChI=1S/C20H13F2N3O3/c21-15-2-1-3-17-18(15)19(26)14(20(27)28)10-25(17)9-12-5-4-11(6-16(12)22)13-7-23-24-8-13/h1-8,10H,9H2,(H,23,24)(H,27,28)
InChIKeySOIBJLCDVFEKES-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.42
Rot. Bonds4

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

5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24963518) has the molecular formula C20H13F2N3O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24963518
Molecular FormulaC20H13F2N3O3
Molecular Weight381.34 g/mol
Exact Mass381.09
IUPAC Name5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cn[nH]c3)cc2F)c2cccc(F)c2c1=O
InChIInChI=1S/C20H13F2N3O3/c21-15-2-1-3-17-18(15)19(26)14(20(27)28)10-25(17)9-12-5-4-11(6-16(12)22)13-7-23-24-8-13/h1-8,10H,9H2,(H,23,24)(H,27,28)
InChIKeySOIBJLCDVFEKES-UHFFFAOYSA-N
XLogP3.42
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24963518) is 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3cn[nH]c3)cc2F)c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SOIBJLCDVFEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3/c21-15-2-1-3-17-18(15)19(26)14(20(27)28)10-25(17)9-12-5-4-11(6-16(12)22)13-7-23-24-8-13/h1-8,10H,9H2,(H,23,24)(H,27,28).
What are the key properties of 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 381.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24963518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).