N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine , CAS No.849910-68-5

CAS: 849910-68-5 Cat. No.: N951576 Peso molecular: 388.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(C=NN2C(=C1)NCCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• InChIKey: AITOBCAVQXSDET-UHFFFAOYSA-N
• INCHI: 1S/C23H24N4O2/c1-16-13-22(24-12-11-17-9-10-20(28-2)21(14-17)29-3)27-23(26-16)19(15-25-27)18-7-5-4-6-8-18/h4-10,13-15,24H,11-12H2,1-3H3
• Peso molecular: 388.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Dimethoxybenzenes Pyrazolo[1,5-a]pyrimidines Phenoxy compounds Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - O-dimethoxybenzene - Dimethoxybenzene - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 388.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 388.19 Da
• Monoisotopic Mass: 388.19 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 501.000
• 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