4-ethynyl-1,3-dimethyl-1H-pyrazole - ≥97% , CAS No.61514-53-2

CAS: 61514-53-2 Cat. No.: E1339986 Formula: C₇H₈N₂ Peso molecolare: 120.15 Numero EC: 839-141-5 PubChem CID: 12298388

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC1=NN(C=C1C#C)C
• IUPAC Name: 4-ethynyl-1,3-dimethylpyrazole
• InChIKey: DEQRCEZDXARLDX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2/c1-4-7-5-9(3)8-6(7)2/h1,5H,2-3H3
• Isomeri SMILES: CC1=NN(C=C1C#C)C
• PubChem CID: 12298388
• Peso molecolare: 120.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 120.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 120.069 Da
• Monoisotopic Mass: 120.069 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 144.000
• 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