6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

C13H9F3N2O3 — CID 4962738

IUPAC6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)
InChIKeyXINSQSOKQMDVOU-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.26
Rot. Bonds2

About 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (PubChem CID 4962738) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
PubChem CID4962738
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)
InChIKeyXINSQSOKQMDVOU-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (CID 4962738) is 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is Cc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The InChIKey is XINSQSOKQMDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21).
What are the key properties of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 4962738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).