5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid

C13H9F3N2O4 — CID 122448892

IUPAC5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(-n2cc(O)c(=O)c(C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-6-2-7(13(14,15)16)4-8(3-6)18-5-9(19)11(20)10(17-18)12(21)22/h2-5,19H,1H3,(H,21,22)
InChIKeyXRHBXIJFYFOZJP-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.96
Rot. Bonds2

About 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid

5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid (PubChem CID 122448892) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
PubChem CID122448892
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(-n2cc(O)c(=O)c(C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-6-2-7(13(14,15)16)4-8(3-6)18-5-9(19)11(20)10(17-18)12(21)22/h2-5,19H,1H3,(H,21,22)
InChIKeyXRHBXIJFYFOZJP-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-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

Related Compounds

5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 66477568
1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane
CID 144807955
3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]pyrrole
CID 71025407
1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63951631
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 63951618
ethane;1-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-4-ol
CID 143712310
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
CID 134094062
(3R)-1-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 142478102
4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one
CID 137043624
1-(4-fluoro-3-methoxyphenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 114840299

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid (CID 122448892) is 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid is Cc1cc(-n2cc(O)c(=O)c(C(=O)O)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid?
The InChIKey is XRHBXIJFYFOZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-6-2-7(13(14,15)16)4-8(3-6)18-5-9(19)11(20)10(17-18)12(21)22/h2-5,19H,1H3,(H,21,22).
What are the key properties of 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid?
5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid has a molecular weight of 314.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 122448892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).