3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile

Name: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile
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CAS No. 36140-83-7
Cat. No. CS-0111031
Molecule weight163.18
Purity≥97%
MDL No.MFCD00051954

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3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile|CS-0111031

Structure of 36140-83-7

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General Information

CAS No. 36140-83-7
Cat. No. CS-0111031
Purity ≥97%
MDL No. MFCD00051954
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₉N₃O
Molecular Weight 163.18
Synonym(s) 1-Cyanoacetyl-3,5-dimethyl-1H-pyrazole
SMILES N#CCC(N1N=C(C)C=C1C)=O

Description

This pyrazole-functionalized nitrile integrates a sterically hindered, electron-rich pyrazole ring with a reactive β-cyano ketone moiety. The conjugated system enables efficient participation in cycloaddition and nucleophilic addition reactions under standard conditions. Designed for rapid incorporation into heterocyclic scaffolds, this compound offers high stability and ease of handling in synthetic workflows.

Application

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile serves as a versatile building block in heterocyclic synthesis, enabling efficient access to functionalized pyrazole-fused scaffolds. Its nitrile and ketone functionalities support diverse transformations, including nucleophilic additions and cyclizations, with demonstrated compatibility in standard reaction conditions. The molecule exhibits bench stability and facilitates straightforward purification, making it suitable for iterative synthetic sequences in medicinal chemistry and process development workflows.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302
Precautionary Statements : P264-P270-P330

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Computational Chemistry Data

TPSA 58.68
LogP 1.05382
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile

CAS No. 36140-83-7

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