1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one

C13H19N3O — CID 168683600

IUPAC1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C(C)CC)[nH]n2)C1
InChIInChI=1S/C13H19N3O/c1-4-9(3)11-7-12(15-14-11)16-8-10(5-2)6-13(16)17/h5,7,9-10H,2,4,6,8H2,1,3H3,(H,14,15)
InChIKeyBZNGCRAHZYAVIZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.46
Rot. Bonds4

About 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one

1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one (PubChem CID 168683600) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one
PubChem CID168683600
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C(C)CC)[nH]n2)C1
InChIInChI=1S/C13H19N3O/c1-4-9(3)11-7-12(15-14-11)16-8-10(5-2)6-13(16)17/h5,7,9-10H,2,4,6,8H2,1,3H3,(H,14,15)
InChIKeyBZNGCRAHZYAVIZ-UHFFFAOYSA-N
XLogP2.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704356
1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one
CID 168683601
1-(4,6-dimethyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168684957
4-ethenyl-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one
CID 168683551
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
4-ethenyl-1-(4-propylphenyl)pyrrolidin-2-one
CID 168684103
1-(3-amino-5-methyl-1H-pyrazol-4-yl)-4-ethenylpyrrolidin-2-one
CID 168685047
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-ethenylpyrrolidin-2-one
CID 168684622
1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168684694
1-[4-(aminomethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
CID 168685445
1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168684975

Frequently Asked Questions

What is the IUPAC name of 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one (CID 168683600) is 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(C(C)CC)[nH]n2)C1.
What is the InChIKey of 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
The InChIKey is BZNGCRAHZYAVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-9(3)11-7-12(15-14-11)16-8-10(5-2)6-13(16)17/h5,7,9-10H,2,4,6,8H2,1,3H3,(H,14,15).
What are the key properties of 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one?
1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one has a molecular weight of 233.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).