3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H15N3O3 — CID 139535626

IUPAC3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=Cc1cnn(C2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c16-7-8-5-13-14(6-8)11-3-9-1-2-10(4-11)15(9)12(17)18/h5-7,9-11H,1-4H2,(H,17,18)
InChIKeyWWBONZKTQSLACZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.54
Rot. Bonds2

About 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 139535626) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID139535626
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=Cc1cnn(C2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c16-7-8-5-13-14(6-8)11-3-9-1-2-10(4-11)15(9)12(17)18/h5-7,9-11H,1-4H2,(H,17,18)
InChIKeyWWBONZKTQSLACZ-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 139535626) is 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=Cc1cnn(C2CC3CCC(C2)N3C(=O)O)c1.
What is the InChIKey of 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WWBONZKTQSLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-7-8-5-13-14(6-8)11-3-9-1-2-10(4-11)15(9)12(17)18/h5-7,9-11H,1-4H2,(H,17,18).
What are the key properties of 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 139535626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).