4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine - ≥96% , CAS No.126352-69-0

CAS: 126352-69-0 Cat. No.: H173136 Molecular Weight: 123.16 EC Number: 823-035-0

GRADE & PURITY ≥96%

Synonyms

1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine | AMY23508 | F2147-1249 | W-205245 | FT-0645773 | Pyrazolo[1,5-a]pyrimidine, 4,5,6,7-tetrahydro- | 4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine, AldrichCPR | 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine | AKOS005167997

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1, 5, 6, 7-tetrahydropyrazolo[1, 5-a]pyrimidine | AMY23508 | F2147-1249 | W-205245 | FT-0645773 | Pyrazolo[1, 5-a]pyrimidine, 4, 5, 6, 7-tetrahydro- | 4, 5, 6, 7-Tetrahydropyrazolo[1, 5-a]pyrimidine, AldrichCPR | 4H, 5H, 6H, 7H-pyrazolo[1, 5-a]pyrimidine | AKOS005167997

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CNC2=CC=NN2C1
• IUPAC Name: 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
• InChIKey: HJFZVTDRWQVFDN-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3/c1-3-7-6-2-4-8-9(6)5-1/h2,4,7H,1,3,5H2
• Isomeric SMILES: C1CNC2=CC=NN2C1
• Molecular Weight: 123.16
• Reaxy-Rn: 7701270
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7701270&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Secondary alkylarylamines Pyrimidines and pyrimidine derivatives Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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: 123.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.08 Da
• Monoisotopic Mass: 123.08 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 104.000
• 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