4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid

C11H14FN3O2 — CID 131845130

IUPAC4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(Cc2ccnnc2)CC1
InChIInChI=1S/C11H14FN3O2/c12-11(10(16)17)2-5-15(6-3-11)8-9-1-4-13-14-7-9/h1,4,7H,2-3,5-6,8H2,(H,16,17)
InChIKeyUWDJGPCCABHFMI-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.87
Rot. Bonds3

About 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid

4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 131845130) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid
PubChem CID131845130
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(Cc2ccnnc2)CC1
InChIInChI=1S/C11H14FN3O2/c12-11(10(16)17)2-5-15(6-3-11)8-9-1-4-13-14-7-9/h1,4,7H,2-3,5-6,8H2,(H,16,17)
InChIKeyUWDJGPCCABHFMI-UHFFFAOYSA-N
XLogP0.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid (CID 131845130) is 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1(F)CCN(Cc2ccnnc2)CC1.
What is the InChIKey of 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is UWDJGPCCABHFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c12-11(10(16)17)2-5-15(6-3-11)8-9-1-4-13-14-7-9/h1,4,7H,2-3,5-6,8H2,(H,16,17).
What are the key properties of 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid?
4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 131845130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).