6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid

C13H9FN2O4 — CID 100785649

IUPAC6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H9FN2O4/c1-7(17)11-6-10(13(19)20)12(18)16(15-11)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,20)
InChIKeyAPMMJCSHGJUBOF-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.27
Rot. Bonds3

About 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid

6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 100785649) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID100785649
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H9FN2O4/c1-7(17)11-6-10(13(19)20)12(18)16(15-11)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,20)
InChIKeyAPMMJCSHGJUBOF-UHFFFAOYSA-N
XLogP1.27
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-piperazin-1-ylmethanone
CID 154744491
1-(4-fluorophenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362057
1-(4-fluorophenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361611
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
1-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
CID 137153602
2-(3,4-dichlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058328
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
6-ethyl-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 19806953
1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
CID 90337842

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid (CID 100785649) is 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid is CC(=O)c1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is APMMJCSHGJUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c1-7(17)11-6-10(13(19)20)12(18)16(15-11)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,20).
What are the key properties of 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid?
6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 276.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 100785649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).