1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid

C13H11FN2O3 — CID 55119319

IUPAC1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c(=O)cc2C)ccc1F
InChIInChI=1S/C13H11FN2O3/c1-7-5-9(3-4-10(7)14)16-8(2)6-11(17)12(15-16)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyBPJZEDXLXHMIDP-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.69
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid

1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 55119319) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID55119319
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c(=O)cc2C)ccc1F
InChIInChI=1S/C13H11FN2O3/c1-7-5-9(3-4-10(7)14)16-8(2)6-11(17)12(15-16)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyBPJZEDXLXHMIDP-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (CID 55119319) is 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)c(=O)cc2C)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is BPJZEDXLXHMIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-7-5-9(3-4-10(7)14)16-8(2)6-11(17)12(15-16)13(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 262.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 55119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).