5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid

C13H8FN3O3 — CID 707364

IUPAC5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C13H8FN3O3/c1-7-10(6-15)12(18)17(16-11(7)13(19)20)9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20)
InChIKeyAXDCIVOKTZAVCD-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.25
Rot. Bonds2

About 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid

5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 707364) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID707364
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C13H8FN3O3/c1-7-10(6-15)12(18)17(16-11(7)13(19)20)9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20)
InChIKeyAXDCIVOKTZAVCD-UHFFFAOYSA-N
XLogP1.25
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid (CID 707364) is 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is AXDCIVOKTZAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c1-7-10(6-15)12(18)17(16-11(7)13(19)20)9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20).
What are the key properties of 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 273.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 707364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).