4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile hydrochloride - ≥97% , CAS No.1609406-44-1

CAS: 1609406-44-1 Cat. No.: H999373 Molecular Weight: 184.620 EC Number: 895-879-8

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN2C(=CC(=N2)C#N)CN1.Cl
• IUPAC Name: 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile;hydrochloride
• InChIKey: UKVWZCXHNZGLAN-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4.ClH/c8-4-6-3-7-5-9-1-2-11(7)10-6;/h3,9H,1-2,5H2;1H
• Molecular Weight: 184.620

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: Piperazines
• Alternative Parents: Heteroaromatic compounds Azoles Nitriles Hydrazones Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperazine - Heteroaromatic compound - Azole - Azacycle - Secondary amine - Nitrile - Carbonitrile - Hydrazone - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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: 184.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 184.052 Da
• Monoisotopic Mass: 184.052 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 194.000
• 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: 2

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