1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

C14H23N3O — CID 64771224

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCC(C)n1ccc(CC(N)C2CC3CCC2O3)n1
InChIInChI=1S/C14H23N3O/c1-9(2)17-6-5-10(16-17)7-13(15)12-8-11-3-4-14(12)18-11/h5-6,9,11-14H,3-4,7-8,15H2,1-2H3
InChIKeyPYXPGBZERNGKRY-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.90
Rot. Bonds4

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (PubChem CID 64771224) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
PubChem CID64771224
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCC(C)n1ccc(CC(N)C2CC3CCC2O3)n1
InChIInChI=1S/C14H23N3O/c1-9(2)17-6-5-10(16-17)7-13(15)12-8-11-3-4-14(12)18-11/h5-6,9,11-14H,3-4,7-8,15H2,1-2H3
InChIKeyPYXPGBZERNGKRY-UHFFFAOYSA-N
XLogP1.90
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (CID 64771224) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is CC(C)n1ccc(CC(N)C2CC3CCC2O3)n1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The InChIKey is PYXPGBZERNGKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-9(2)17-6-5-10(16-17)7-13(15)12-8-11-3-4-14(12)18-11/h5-6,9,11-14H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine has a molecular weight of 249.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 64771224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).