7-Phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile , CAS No.72860-56-1

CAS: 72860-56-1 Cat. No.: P1336995 Molecular Weight: 220.23 PubChem CID: 1480415

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=NC3=C(C=NN23)C#N
• IUPAC Name: 7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• InChIKey: JEIMLAZQABXLEV-UHFFFAOYSA-N
• INCHI: 1S/C13H8N4/c14-8-11-9-16-17-12(6-7-15-13(11)17)10-4-2-1-3-5-10/h1-7,9H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=NC3=C(C=NN23)C#N
• PubChem CID: 1480415
• Molecular Weight: 220.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Chemical and Physical Properties

• Molecular Weight: 220.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.075 Da
• Monoisotopic Mass: 220.075 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 315.000
• 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