1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde

C13H19N3O2 — CID 62929426

IUPAC1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde
SMILESCC(C)n1ccnc(N2CCCCC2C=O)c1=O
InChIInChI=1S/C13H19N3O2/c1-10(2)15-8-6-14-12(13(15)18)16-7-4-3-5-11(16)9-17/h6,8-11H,3-5,7H2,1-2H3
InChIKeyVOKOFWONOYILKT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.38
Rot. Bonds3

About 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde

1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde (PubChem CID 62929426) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde
PubChem CID62929426
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde
SMILESCC(C)n1ccnc(N2CCCCC2C=O)c1=O
InChIInChI=1S/C13H19N3O2/c1-10(2)15-8-6-14-12(13(15)18)16-7-4-3-5-11(16)9-17/h6,8-11H,3-5,7H2,1-2H3
InChIKeyVOKOFWONOYILKT-UHFFFAOYSA-N
XLogP1.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde (CID 62929426) is 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde is CC(C)n1ccnc(N2CCCCC2C=O)c1=O.
What is the InChIKey of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde?
The InChIKey is VOKOFWONOYILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(2)15-8-6-14-12(13(15)18)16-7-4-3-5-11(16)9-17/h6,8-11H,3-5,7H2,1-2H3.
What are the key properties of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde?
1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carbaldehyde is sourced from PubChem (CID 62929426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).