3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid

C13H11FN2O2 — CID 116833924

IUPAC3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1cccnn1
InChIInChI=1S/C13H11FN2O2/c14-10-5-3-9(4-6-10)11(8-13(17)18)12-2-1-7-15-16-12/h1-7,11H,8H2,(H,17,18)
InChIKeyBYGUPKFBWOVQBJ-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.22
Rot. Bonds4

About 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid

3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid (PubChem CID 116833924) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid
PubChem CID116833924
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1cccnn1
InChIInChI=1S/C13H11FN2O2/c14-10-5-3-9(4-6-10)11(8-13(17)18)12-2-1-7-15-16-12/h1-7,11H,8H2,(H,17,18)
InChIKeyBYGUPKFBWOVQBJ-UHFFFAOYSA-N
XLogP2.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid (CID 116833924) is 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid is O=C(O)CC(c1ccc(F)cc1)c1cccnn1.
What is the InChIKey of 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid?
The InChIKey is BYGUPKFBWOVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-10-5-3-9(4-6-10)11(8-13(17)18)12-2-1-7-15-16-12/h1-7,11H,8H2,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid?
3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-pyridazin-3-ylpropanoic acid is sourced from PubChem (CID 116833924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).