1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde

C11H15N3O2 — CID 139535581

IUPAC1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(n2cc(C=O)cn2)CC1
InChIInChI=1S/C11H15N3O2/c1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14/h6-8,11H,2-5H2,1H3
InChIKeyACZYOQGIHWTKJY-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.88
Rot. Bonds2

About 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde

1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde (PubChem CID 139535581) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde
PubChem CID139535581
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde
SMILESCC(=O)N1CCC(n2cc(C=O)cn2)CC1
InChIInChI=1S/C11H15N3O2/c1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14/h6-8,11H,2-5H2,1H3
InChIKeyACZYOQGIHWTKJY-UHFFFAOYSA-N
XLogP0.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde (CID 139535581) is 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde is CC(=O)N1CCC(n2cc(C=O)cn2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is ACZYOQGIHWTKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-9(16)13-4-2-11(3-5-13)14-7-10(8-15)6-12-14/h6-8,11H,2-5H2,1H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde?
1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139535581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).