1-(5-(5-methylfuran-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone , CAS No.111121-72-3

CAS: 111121-72-3 Cat. No.: M946193 Peso molecular: 274.340

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(O1)C2CC(=NN2C(=O)C)C3=CC=CS3
• IUPAC Name: 1-[3-(5-methylfuran-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• InChIKey: AHZLSQGVTASYCY-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O2S/c1-9-5-6-13(18-9)12-8-11(14-4-3-7-19-14)15-16(12)10(2)17/h3-7,12H,8H2,1-2H3
• Peso molecular: 274.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolines
• Alternative Parents: Thiophenes Heteroaromatic compounds Furans Acetamides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan - Pyrazoline - Thiophene - Acetamide - Heteroaromatic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolines. These are compounds containing a pyrazoline ring, which is a five-member saturated aliphatic 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

Propiedades químicas y físicas

• Peso molecular: 274.340 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 274.078 Da
• Monoisotopic Mass: 274.078 Da
• Topological Polar Surface Area: 74.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 399.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1