1-{5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(furan-2-carbonyl)piperazine , CAS No.877786-70-4

CAS: 877786-70-4 Cat. No.: T945080 Molecular Weight: 443.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN2C(=CC(=NC2=C1C3=CC=CC=C3)C(C)(C)C)N4CCN(CC4)C(=O)C5=CC=CO5
• IUPAC Name: [4-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
• InChIKey: GCIHZGVTMHOIDZ-UHFFFAOYSA-N
• INCHI: 1S/C26H29N5O2/c1-18-23(19-9-6-5-7-10-19)24-27-21(26(2,3)4)17-22(31(24)28-18)29-12-14-30(15-13-29)25(32)20-11-8-16-33-20/h5-11,16-17H,12-15H2,1-4H3
• Molecular Weight: 443.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylpyrazoles Pyrazolo[1,5-a]pyrimidines Furoic acid and derivatives Dialkylarylamines 2-heteroaryl carboxamides Aminopyrimidines and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - 2-heteroaryl carboxamide - Furoic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Furan - Azole - Pyrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Chemical and Physical Properties

• Molecular Weight: 443.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 443.232 Da
• Monoisotopic Mass: 443.232 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 683.000
• 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