2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid

C9H11FN3O2+ — CID 176815585

IUPAC2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid
SMILESO=C(O)c1cc(N2CCCC2)cn[n+]1F
InChIInChI=1S/C9H10FN3O2/c10-13-8(9(14)15)5-7(6-11-13)12-3-1-2-4-12/h5-6H,1-4H2/p+1
InChIKeyAGSNDTDQWZXRFL-UHFFFAOYSA-O
MW212.20 g/mol
LogP0.40
Rot. Bonds2

About 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid

2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid (PubChem CID 176815585) has the molecular formula C9H11FN3O2+ and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid
PubChem CID176815585
Molecular FormulaC9H11FN3O2+
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid
SMILESO=C(O)c1cc(N2CCCC2)cn[n+]1F
InChIInChI=1S/C9H10FN3O2/c10-13-8(9(14)15)5-7(6-11-13)12-3-1-2-4-12/h5-6H,1-4H2/p+1
InChIKeyAGSNDTDQWZXRFL-UHFFFAOYSA-O
XLogP0.40
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid?
The IUPAC name of 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid (CID 176815585) is 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid.
What is the SMILES notation for 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid?
The canonical SMILES for 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid is O=C(O)c1cc(N2CCCC2)cn[n+]1F.
What is the InChIKey of 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid?
The InChIKey is AGSNDTDQWZXRFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10FN3O2/c10-13-8(9(14)15)5-7(6-11-13)12-3-1-2-4-12/h5-6H,1-4H2/p+1.
What are the key properties of 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid?
2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-pyrrolidin-1-ylpyridazin-2-ium-3-carboxylic acid is sourced from PubChem (CID 176815585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).