5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile

C16H12N4O — CID 168502484

IUPAC5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
SMILESC#CC1CC(=O)N(c2c(C#N)cnn2-c2ccccc2)C1
InChIInChI=1S/C16H12N4O/c1-2-12-8-15(21)19(11-12)16-13(9-17)10-18-20(16)14-6-4-3-5-7-14/h1,3-7,10,12H,8,11H2
InChIKeyXPPXIQLTRVLEJH-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.73
Rot. Bonds2

About 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile

5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 168502484) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
PubChem CID168502484
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
SMILESC#CC1CC(=O)N(c2c(C#N)cnn2-c2ccccc2)C1
InChIInChI=1S/C16H12N4O/c1-2-12-8-15(21)19(11-12)16-13(9-17)10-18-20(16)14-6-4-3-5-7-14/h1,3-7,10,12H,8,11H2
InChIKeyXPPXIQLTRVLEJH-UHFFFAOYSA-N
XLogP1.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168694933
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 168656714
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile (CID 168502484) is 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile is C#CC1CC(=O)N(c2c(C#N)cnn2-c2ccccc2)C1.
What is the InChIKey of 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XPPXIQLTRVLEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-2-12-8-15(21)19(11-12)16-13(9-17)10-18-20(16)14-6-4-3-5-7-14/h1,3-7,10,12H,8,11H2.
What are the key properties of 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile?
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 168502484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).