3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one

C14H22N2O2 — CID 106468639

IUPAC3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one
SMILESCCC(CC)n1ccc(CC2COCCC2=O)n1
InChIInChI=1S/C14H22N2O2/c1-3-13(4-2)16-7-5-12(15-16)9-11-10-18-8-6-14(11)17/h5,7,11,13H,3-4,6,8-10H2,1-2H3
InChIKeyDEQAQWIOMFBWKC-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.39
Rot. Bonds5

About 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one

3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one (PubChem CID 106468639) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one
PubChem CID106468639
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one
SMILESCCC(CC)n1ccc(CC2COCCC2=O)n1
InChIInChI=1S/C14H22N2O2/c1-3-13(4-2)16-7-5-12(15-16)9-11-10-18-8-6-14(11)17/h5,7,11,13H,3-4,6,8-10H2,1-2H3
InChIKeyDEQAQWIOMFBWKC-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one (CID 106468639) is 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one is CCC(CC)n1ccc(CC2COCCC2=O)n1.
What is the InChIKey of 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one?
The InChIKey is DEQAQWIOMFBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-13(4-2)16-7-5-12(15-16)9-11-10-18-8-6-14(11)17/h5,7,11,13H,3-4,6,8-10H2,1-2H3.
What are the key properties of 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one?
3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one is sourced from PubChem (CID 106468639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).