1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C14H21N3O — CID 116575965

IUPAC1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CC3CCC2N3)n1
InChIInChI=1S/C14H21N3O/c1-9(2)17-6-5-11(16-17)8-14(18)12-7-10-3-4-13(12)15-10/h5-6,9-10,12-13,15H,3-4,7-8H2,1-2H3
InChIKeyVQOLQZQOJXFCDD-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.72
Rot. Bonds4

About 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116575965) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID116575965
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CC3CCC2N3)n1
InChIInChI=1S/C14H21N3O/c1-9(2)17-6-5-11(16-17)8-14(18)12-7-10-3-4-13(12)15-10/h5-6,9-10,12-13,15H,3-4,7-8H2,1-2H3
InChIKeyVQOLQZQOJXFCDD-UHFFFAOYSA-N
XLogP1.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 116575965) is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)C2CC3CCC2N3)n1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is VQOLQZQOJXFCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9(2)17-6-5-11(16-17)8-14(18)12-7-10-3-4-13(12)15-10/h5-6,9-10,12-13,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116575965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).