3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione

C12H17N3O2 — CID 170280502

IUPAC3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione
SMILESCC(C)(C)n1cc(C2CCC(=O)NC2=O)cn1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)15-7-8(6-13-15)9-4-5-10(16)14-11(9)17/h6-7,9H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyMLYBFOVSIQLQFD-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.16
Rot. Bonds1

About 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione

3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione (PubChem CID 170280502) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione
PubChem CID170280502
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione
SMILESCC(C)(C)n1cc(C2CCC(=O)NC2=O)cn1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)15-7-8(6-13-15)9-4-5-10(16)14-11(9)17/h6-7,9H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyMLYBFOVSIQLQFD-UHFFFAOYSA-N
XLogP1.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione?
The IUPAC name of 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione (CID 170280502) is 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione is CC(C)(C)n1cc(C2CCC(=O)NC2=O)cn1.
What is the InChIKey of 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione?
The InChIKey is MLYBFOVSIQLQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,3)15-7-8(6-13-15)9-4-5-10(16)14-11(9)17/h6-7,9H,4-5H2,1-3H3,(H,14,16,17).
What are the key properties of 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione?
3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione has a molecular weight of 235.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpyrazol-4-yl)piperidine-2,6-dione is sourced from PubChem (CID 170280502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).