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

C16H24N2O2 — CID 64783941

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CC3CCC2O3)n1
InChIInChI=1S/C16H24N2O2/c1-3-12(4-2)18-8-7-11(17-18)9-15(19)14-10-13-5-6-16(14)20-13/h7-8,12-14,16H,3-6,9-10H2,1-2H3
InChIKeyOHFHLYNVCVHVSY-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.92
Rot. Bonds6

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

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 64783941) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID64783941
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CC3CCC2O3)n1
InChIInChI=1S/C16H24N2O2/c1-3-12(4-2)18-8-7-11(17-18)9-15(19)14-10-13-5-6-16(14)20-13/h7-8,12-14,16H,3-6,9-10H2,1-2H3
InChIKeyOHFHLYNVCVHVSY-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone with MolForge

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Related Compounds

3-(2-Methylpyrazol-3-yl)-1-(2,4,5-trimethyloxolan-3-yl)propan-1-one
CID 103024318
[3-(2-Methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate
CID 70394383
4-Methyl-4-[4-(2-methylpropanoyl)oxan-2-yl]-1-(3-methylpyrazol-1-yl)pentan-3-one
CID 167269286
7-Oxabicyclo[2.2.1]heptan-2-yl-(2-propylpyrazol-3-yl)methanone
CID 64186617
(2-Ethylpyrazol-3-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 64186618
(2-Methylpyrazol-3-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 64187816
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771224
4-Methoxy-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 64771356
N-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771397
N-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]propan-1-amine
CID 64771398
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64771894
1-(Oxolan-2-yl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64772784

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 64783941) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)C2CC3CCC2O3)n1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is OHFHLYNVCVHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-12(4-2)18-8-7-11(17-18)9-15(19)14-10-13-5-6-16(14)20-13/h7-8,12-14,16H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.92, 6 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-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 64783941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).