1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one

C17H17N3O — CID 168501848

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C17H17N3O/c1-2-14-8-17(21)19(10-14)11-16-9-18-20(13-16)12-15-6-4-3-5-7-15/h1,3-7,9,13-14H,8,10-12H2
InChIKeyUOPNBRDORAKVFY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds4

About 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one

1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501848) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501848
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C17H17N3O/c1-2-14-8-17(21)19(10-14)11-16-9-18-20(13-16)12-15-6-4-3-5-7-15/h1,3-7,9,13-14H,8,10-12H2
InChIKeyUOPNBRDORAKVFY-UHFFFAOYSA-N
XLogP1.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
CID 168501873
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one (CID 168501848) is 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is UOPNBRDORAKVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-14-8-17(21)19(10-14)11-16-9-18-20(13-16)12-15-6-4-3-5-7-15/h1,3-7,9,13-14H,8,10-12H2.
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one?
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 279.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).