1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one

C13H19N3O — CID 168683601

IUPAC1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccnn2C(C)CC)C1
InChIInChI=1S/C13H19N3O/c1-4-10(3)16-12(6-7-14-16)15-9-11(5-2)8-13(15)17/h5-7,10-11H,2,4,8-9H2,1,3H3
InChIKeyPUHWPYCYZIFCJM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.39
Rot. Bonds4

About 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one

1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one (PubChem CID 168683601) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one
PubChem CID168683601
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccnn2C(C)CC)C1
InChIInChI=1S/C13H19N3O/c1-4-10(3)16-12(6-7-14-16)15-9-11(5-2)8-13(15)17/h5-7,10-11H,2,4,8-9H2,1,3H3
InChIKeyPUHWPYCYZIFCJM-UHFFFAOYSA-N
XLogP2.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one (CID 168683601) is 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ccnn2C(C)CC)C1.
What is the InChIKey of 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The InChIKey is PUHWPYCYZIFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-10(3)16-12(6-7-14-16)15-9-11(5-2)8-13(15)17/h5-7,10-11H,2,4,8-9H2,1,3H3.
What are the key properties of 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one has a molecular weight of 233.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168683601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).