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

C20H14FN3O3 — CID 24966000

IUPAC1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2c1=O
InChIInChI=1S/C20H14FN3O3/c21-17-7-12(14-8-22-23-9-14)5-6-13(17)10-24-11-16(20(26)27)19(25)15-3-1-2-4-18(15)24/h1-9,11H,10H2,(H,22,23)(H,26,27)
InChIKeyPNUZKZWSNYTGAX-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.28
Rot. Bonds4

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

1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24966000) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24966000
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2c1=O
InChIInChI=1S/C20H14FN3O3/c21-17-7-12(14-8-22-23-9-14)5-6-13(17)10-24-11-16(20(26)27)19(25)15-3-1-2-4-18(15)24/h1-9,11H,10H2,(H,22,23)(H,26,27)
InChIKeyPNUZKZWSNYTGAX-UHFFFAOYSA-N
XLogP3.28
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24966000) is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 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)c2ccccc2c1=O.
What is the InChIKey of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PNUZKZWSNYTGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3/c21-17-7-12(14-8-22-23-9-14)5-6-13(17)10-24-11-16(20(26)27)19(25)15-3-1-2-4-18(15)24/h1-9,11H,10H2,(H,22,23)(H,26,27).
What are the key properties of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24966000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).