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

C13H19N3O2 — CID 62927336

IUPAC1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde
SMILESCC(C)n1ccnc(N2CCCC(C=O)C2)c1=O
InChIInChI=1S/C13H19N3O2/c1-10(2)16-7-5-14-12(13(16)18)15-6-3-4-11(8-15)9-17/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyYIAVXCZQENTAQS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds3

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

1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde (PubChem CID 62927336) 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-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde
PubChem CID62927336
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde
SMILESCC(C)n1ccnc(N2CCCC(C=O)C2)c1=O
InChIInChI=1S/C13H19N3O2/c1-10(2)16-7-5-14-12(13(16)18)15-6-3-4-11(8-15)9-17/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyYIAVXCZQENTAQS-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(ethylamino)ethyl]piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63853001
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 80679392
1-(3-propan-2-yloxy-2-pyridinyl)piperidine-3-carbaldehyde
CID 113371296
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 106837230
2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62938921
3-[4-[1-(ethylamino)ethyl]piperidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63854063
1-cyclopropyl-3-[3-(methylamino)piperidin-1-yl]pyrazin-2-one
CID 62929719
3-[4-(1-aminopropan-2-yl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63339161
3-ethyl-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 63136577
1-ethyl-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyrazin-2-one
CID 62929242
3-(3-hydroxypiperidin-1-yl)-1-methylpyrazin-2-one
CID 62940622
3-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrazin-2-one
CID 94896992

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde (CID 62927336) is 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde is CC(C)n1ccnc(N2CCCC(C=O)C2)c1=O.
What is the InChIKey of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde?
The InChIKey is YIAVXCZQENTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(2)16-7-5-14-12(13(16)18)15-6-3-4-11(8-15)9-17/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde?
1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.24, 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-3-carbaldehyde is sourced from PubChem (CID 62927336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).