6-ethyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile , CAS No.799250-60-5

CAS: 799250-60-5 Cat. No.: E668350 Peso molecular: 216.24 PubChem CID: 651205

Synonyms

6-ethyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | MLS000074986 | 6-Ethyl-2,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | SMR000013340 | 6-Ethyl-2,5-Dimethyl-7-Oxidanylidene-4~{h}-Pyrazolo[1,5-A]pyrimidine-3-

Storage

Room temperature

Specifications

Sinónimos

6-ethyl-2, 5-dimethyl-7-oxo-1H-pyrazolo[1, 5-a]pyrimidine-3-carbonitrile | MLS000074986 | 6-Ethyl-2, 5-dimethyl-7-oxo-4, 7-dihydropyrazolo[1, 5-a]pyrimidine-3-carbonitrile | SMR000013340 | 6-Ethyl-2, 5-Dimethyl-7-Oxidanylidene-4~{h}-Pyrazolo[1, 5-A]pyrimidine-3-

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.1

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(N=C2C(=C(NN2C1=O)C)C#N)C
• IUPAC Name: 6-ethyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• InChIKey: FRWRGOBAACVRCO-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h14H,4H2,1-3H3
• Isómeros SMILES: CCC1=C(N=C2C(=C(NN2C1=O)C)C#N)C
• PubChem CID: 651205
• Peso molecular: 216.24

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: Pyrimidones Pyrazoles Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyrimidone - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen 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: 216.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 216.101 Da
• Monoisotopic Mass: 216.101 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 515.000
• 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