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

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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).