4-ethynyl-1H-pyrazole - ≥97% , CAS No.57121-49-0

CAS: 57121-49-0 Cat. No.: E176824 Peso molecular: 92.10 Número EC: 845-380-6

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504767560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767560
• Sonrisas canónicas: C#CC1=CNN=C1
• IUPAC Name: 4-ethynyl-1H-pyrazole
• InChIKey: UXZQDYUBSQMFIE-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2/c1-2-5-3-6-7-4-5/h1,3-4H,(H,6,7)
• Isómeros SMILES: C#CC1=CNN=C1
• Peso molecular: 92.10
• Reaxy-Rn: 6187183
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6187183&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 92.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 92.0374 Da
• Monoisotopic Mass: 92.0374 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 99.900
• 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