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

C14H20N2O2 — CID 64771894

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CC3CCC2O3)n1
InChIInChI=1S/C14H20N2O2/c1-9(2)16-6-5-10(15-16)7-13(17)12-8-11-3-4-14(12)18-11/h5-6,9,11-12,14H,3-4,7-8H2,1-2H3
InChIKeyXNMHIWRHONSROG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.14
Rot. Bonds4

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

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 64771894) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID64771894
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2CC3CCC2O3)n1
InChIInChI=1S/C14H20N2O2/c1-9(2)16-6-5-10(15-16)7-13(17)12-8-11-3-4-14(12)18-11/h5-6,9,11-12,14H,3-4,7-8H2,1-2H3
InChIKeyXNMHIWRHONSROG-UHFFFAOYSA-N
XLogP2.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
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)ethanone?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 64771894) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)C2CC3CCC2O3)n1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is XNMHIWRHONSROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)16-6-5-10(15-16)7-13(17)12-8-11-3-4-14(12)18-11/h5-6,9,11-12,14H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 248.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 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)ethanone is sourced from PubChem (CID 64771894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).