5-Bromo-1H-pyrazole-4-carbonitrile

Name: 5-Bromo-1H-pyrazole-4-carbonitrile
Brand: ChemScene
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CAS No. 1703808-52-9
Cat. No. CS-0196853
Molecule weight171.98
Purity≥95%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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5-Bromo-1H-pyrazole-4-carbonitrile|CS-0196853

Structure of 1703808-52-9

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General Information

CAS No. 1703808-52-9
Cat. No. CS-0196853
Purity ≥95%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₂BrN₃
Molecular Weight 171.98
Synonym(s) 3-broMo-1H-pyrazole-4-carbonitrile
SMILES C(#N)C1=CNN=C1Br

Description

5-Bromo-1H-pyrazole-4-carbonitrile features a bromine atom at the 5-position and a nitrile group at the 4-position of the pyrazole ring, conferring high reactivity for cross-coupling and functionalization. This electron-deficient heterocycle integrates readily into pharmaceutical intermediates and agrochemical scaffolds under standard conditions.

Application

5-Bromo-1H-pyrazole-4-carbonitrile serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its bromine and nitrile functionalities. The molecule exhibits good bench stability and facilitates the synthesis of substituted pyrazoles via Suzuki, Stille, or Sonogashira transformations. Its dual reactive handles support modular construction of heterocyclic scaffolds relevant to pharmaceutical research.

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-H312-H315-H319-H332-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501

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Computational Chemistry Data

TPSA 52.47
LogP 1.04388
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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5-Bromo-1H-pyrazole-4-carbonitrile

CAS No. 1703808-52-9

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