5-(2,3-dihydro-1H-inden-5-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile , CAS No.866050-30-8

CAS: 866050-30-8 Cat. No.: D1317665 Peso molecular: 260.3 PubChem CID: 1481859

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C1)C=C(C=C2)C3=NC4=C(C=NN4C=C3)C#N
• IUPAC Name: 5-(2,3-dihydro-1H-inden-5-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• InChIKey: YUGWTKZHZCJKKC-UHFFFAOYSA-N
• INCHI: 1S/C16H12N4/c17-9-14-10-18-20-7-6-15(19-16(14)20)13-5-4-11-2-1-3-12(11)8-13/h4-8,10H,1-3H2
• Isómeros SMILES: C1CC2=C(C1)C=C(C=C2)C3=NC4=C(C=NN4C=C3)C#N
• PubChem CID: 1481859
• Peso molecular: 260.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Indanes Pyrimidines and pyrimidine derivatives Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Indane - Benzenoid - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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: 260.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 260.106 Da
• Monoisotopic Mass: 260.106 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 414.000
• 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