5-Chloro-1-methyl-4-nitro-1H-pyrazole

Name: 5-Chloro-1-methyl-4-nitro-1H-pyrazole
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 42098-25-9
Cat. No. CS-B1287
Purity≥98%
MDL No.MFCD21607270

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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-Chloro-1-methyl-4-nitro-1H-pyrazole|CS-B1287

Structure of 42098-25-9

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General Information

CAS No. 42098-25-9
Cat. No. CS-B1287
Purity ≥98%
MDL No. MFCD21607270
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₄ClN₃O₂
Molecular Weight 161.55
Synonym(s) 5-Chloro-1-methyl-4-nitropyrazole
SMILES O=[N+](C1=C(Cl)N(C)N=C1)[O-]

Description

5-Chloro-1-methyl-4-nitro-1H-pyrazole features a fused heterocyclic core bearing a chloro group at C5 and a nitro substituent at C4, creating a strongly electron-deficient scaffold. This configuration enables efficient coupling in cross-coupling reactions and facilitates incorporation into bioactive molecules requiring polar, stable heterocycles. The methyl group enhances solubility and modulates reactivity.

Application

5-Chloro-1-methyl-4-nitro-1H-pyrazole serves as a versatile building block in medicinal chemistry, enabling the construction of substituted pyrazole scaffolds via palladium-catalyzed cross-coupling reactions. Its orthogonal functional groups—chlorine at C5 and nitro at C4—facilitate sequential transformations with high chemoselectivity. The compound exhibits bench stability, simplifies purification, and functions effectively in standard heterocyclic synthesis workflows.

Synthesis

Route1
- In-stock
  
  3994-50-1
- ~20%
- In-stock
  
  42098-25-9
References
- GENENTECH, INC.; Hodges, Alastair James; Matteucci, Mizio; Sharpe, Andrew; Sun, Minghua; Wang, Xiaojing; Tsui, Vickie H. Patent: US2013/79321 A1, 2013 ; Location in patent: Paragraph 0177; 0178; 0179 ;
Route2
- In-stock
  
  2075-46-9
- 67-72-1
- In-stock
  
  3994-50-1
- ~%
- In-stock
  
  42098-25-9
References
- Genentech, Inc.; Burch, Jason; Sun, Minghua; Wang, Xiaojing; Blackaby, Wesley; Hodges, Alastair James; Sharpe, Andrew Patent: US2014/88117 A1, 2014 ; Location in patent: Page/Page column ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 60.96
LogP 0.9817
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Key Words

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5-Chloro-1-methyl-4-nitro-1H-pyrazole

CAS No. 42098-25-9

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