6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid

C14H9F3N2O4 — CID 100785698

IUPAC6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(22)23)12(21)19(18-11)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,22,23)
InChIKeyPBLGNZSXFXDQKD-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.15
Rot. Bonds3

About 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid

6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid (PubChem CID 100785698) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
PubChem CID100785698
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(22)23)12(21)19(18-11)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,22,23)
InChIKeyPBLGNZSXFXDQKD-UHFFFAOYSA-N
XLogP2.15
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785649
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
5-ethenyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 141151685
5-(4-aminophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70304322
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 117232945
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid?
The IUPAC name of 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid (CID 100785698) is 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid is CC(=O)c1cc(C(=O)O)c(=O)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid?
The InChIKey is PBLGNZSXFXDQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c1-7(20)11-6-10(13(22)23)12(21)19(18-11)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,22,23).
What are the key properties of 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid?
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 100785698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).