Cas no 1006481-40-8 (4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine)

4-Chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine is a pyrazole derivative with a chloro substituent at the 4-position and an amine group at the 3-position, featuring a 2-methylpropyl (isobutyl) moiety at the 1-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its structural framework allows for further functionalization, making it valuable for constructing heterocyclic compounds with potential biological activity. The presence of both chloro and amine groups enhances reactivity, enabling selective modifications. Its stability under standard conditions ensures reliable handling and storage. This compound is primarily used in research settings for exploratory synthesis and medicinal chemistry applications.
4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine structure
1006481-40-8 structure
Product Name:4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine
CAS No:1006481-40-8
MF:C7H12ClN3
MW:173.643280029297
MDL:MFCD06805174
CID:3160049
PubChem ID:19619844
Update Time:2025-06-30

4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine Chemical and Physical Properties

Names and Identifiers

    • 4-chloro-1-isobutyl-1H-pyrazol-3-amine
    • 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine
    • STL415059
    • AKOS000308967
    • 1431966-43-6
    • 1006481-40-8
    • EN300-230224
    • CS-0440147
    • MDL: MFCD06805174
    • Inchi: 1S/C7H12ClN3/c1-5(2)3-11-4-6(8)7(9)10-11/h4-5H,3H2,1-2H3,(H2,9,10)
    • InChI Key: GRIBYAVRMCTIDN-UHFFFAOYSA-N
    • SMILES: ClC1C(N)=NN(C=1)CC(C)C

Computed Properties

  • Exact Mass: 173.071975g/mol
  • Monoisotopic Mass: 173.071975g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 129
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 173.64g/mol
  • XLogP3: 1.8
  • Topological Polar Surface Area: 43.8?2

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Additional information on 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine

4-Chloro-1-(2-Methylpropyl)-1H-Pyrazol-3-Amine (CAS No. 1006481-40-8)

The compound 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine, identified by the CAS registry number 1006481-40-8, is a significant molecule in the field of organic chemistry and pharmacology. This compound belongs to the class of pyrazole derivatives, which have garnered considerable attention due to their diverse biological activities and potential applications in drug discovery. The structure of this molecule consists of a pyrazole ring substituted with a chlorine atom at position 4, an amino group at position 3, and a 2-methylpropyl group attached at position 1. These substituents contribute to its unique chemical properties and biological functions.

Recent studies have highlighted the potential of pyrazole derivatives as promising candidates for various therapeutic applications. For instance, research has demonstrated that 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine exhibits potent anti-inflammatory and antioxidant activities, making it a valuable compound for the development of novel drugs targeting inflammatory diseases. Additionally, its ability to modulate cellular signaling pathways has been explored in the context of cancer therapy, where it shows potential as an anti-proliferative agent.

The synthesis of 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine involves a multi-step process that typically begins with the preparation of the pyrazole ring. This is followed by substitution reactions to introduce the chlorine atom and the 2-methylpropyl group. The amino group at position 3 is introduced through an amination reaction, ensuring the stability and functionality of the final product. The optimization of these synthetic routes has been a focus of recent research, with efforts directed toward improving yield, purity, and scalability.

In terms of pharmacokinetics, studies have shown that 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine demonstrates favorable absorption profiles in preclinical models. Its ability to cross biological membranes efficiently suggests potential for systemic drug delivery. Furthermore, preliminary toxicity studies indicate that this compound exhibits low toxicity at therapeutic concentrations, which is a critical factor for its consideration as a drug candidate.

The application of computational chemistry tools has significantly enhanced our understanding of the molecular interactions of 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amine. Molecular docking studies have revealed that this compound can bind effectively to various protein targets, including enzymes involved in inflammatory pathways and oncogenic signaling. These findings underscore its potential as a lead compound for drug development.

In conclusion, 4-chloro-1-(2-methylpropyl)-1H-pyrazol-3-amino, with its unique chemical structure and promising biological activities, represents a valuable asset in contemporary medicinal chemistry. Its continued exploration in research settings will undoubtedly contribute to the advancement of novel therapeutic strategies across diverse disease areas.

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