4-Aminopyrazole - ≥95% , CAS No.28466-26-4

CAS: 28466-26-4 Cat. No.: A135058 Molecular Weight: 83.09 EC Number: 625-292-2

GRADE & PURITY ≥95%

Synonyms

AXINVSXSGNSVLV-UHFFFAOYSA-N | 1,2-diazolium-4-aminide | SY006645 | DTXSID90182682 | 4-Aminopyrazole | P2523 | 1-H-pyrazol-4-amine | 1H-Pyrazol-4-amine | 4-NH2-pyrazole | 4-Amino-1H-pyrazole | 1H-Pyrazol-4-amine (9CI) | InChI=1/C3H5N3/c4-3-1-5-6-2-3/h1-2H,

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application

4-Aminopyrazole, is a versatile building block for the preparation of pharmaceutical and biologically active compounds. 4-Amino-1H-pyrazole, has also shown to have anticonvulsant activity, and thus can be used in the treatment of epileptic seizures.

Specifications

Synonyms

AXINVSXSGNSVLV-UHFFFAOYSA-N | 1, 2-diazolium-4-aminide | SY006645 | DTXSID90182682 | 4-Aminopyrazole | P2523 | 1-H-pyrazol-4-amine | 1H-Pyrazol-4-amine | 4-NH2-pyrazole | 4-Amino-1H-pyrazole | 1H-Pyrazol-4-amine (9CI) | InChI=1/C3H5N3/c4-3-1-5-6-2-3/h1-2H,

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488185499
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185499
• Canonical Smiles: C1=C(C=NN1)N
• IUPAC Name: 1H-pyrazol-4-amine
• InChIKey: AXINVSXSGNSVLV-UHFFFAOYSA-N
• INCHI: 1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6)
• Isomeric SMILES: C1=C(C=NN1)N
• WGK Germany: 3
• RTECS: UQ4993000
• Molecular Weight: 83.09
• Reaxy-Rn: 1619
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1619&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light & Moisture & air sensitive
• Melt Point(°C): 77-82°C
• Molecular Weight: 83.090 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 83.0483 Da
• Monoisotopic Mass: 83.0483 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 45.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yuxin Xie, Chenghao Yao, Lei Li, Zhan Lin.  (2023)  Two viologen-functionalized pyrazolide-based metal–organic frameworks for efficient CO2 photoreduction reaction.  Journal of Materials Chemistry A,  11  (8): (4261-4271).  [PMID:] [10.1039/D2TA09799K]