3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid

C13H12FN3O2 — CID 80516767

IUPAC3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid
SMILESCCN(c1ccccc1F)c1nnccc1C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-2-17(11-6-4-3-5-10(11)14)12-9(13(18)19)7-8-15-16-12/h3-8H,2H2,1H3,(H,18,19)
InChIKeyLUMXVHCGLXSFSX-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.47
Rot. Bonds4

About 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid

3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid (PubChem CID 80516767) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid
PubChem CID80516767
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid
SMILESCCN(c1ccccc1F)c1nnccc1C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-2-17(11-6-4-3-5-10(11)14)12-9(13(18)19)7-8-15-16-12/h3-8H,2H2,1H3,(H,18,19)
InChIKeyLUMXVHCGLXSFSX-UHFFFAOYSA-N
XLogP2.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid (CID 80516767) is 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid is CCN(c1ccccc1F)c1nnccc1C(=O)O.
What is the InChIKey of 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid?
The InChIKey is LUMXVHCGLXSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-2-17(11-6-4-3-5-10(11)14)12-9(13(18)19)7-8-15-16-12/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid?
3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2-fluoroanilino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80516767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).