5-methyl-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole - ≥97% , CAS No.2632343-59-8

CAS: 2632343-59-8 Cat. No.: M678351 Molecular Weight: 123.16 PubChem CID: 18343529

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: -0.3

Names and Identifiers

• Canonical Smiles: CN1CC2=C(C1)NN=C2
• InChIKey: YKOOTMZPXIYQED-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3/c1-9-3-5-2-7-8-6(5)4-9/h2H,3-4H2,1H3,(H,7,8)
• Isomeric SMILES: CN1CC2=C(C1)NN=C2
• PubChem CID: 18343529
• Molecular Weight: 123.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazoles
• Alternative Parents: Aralkylamines Pyrroles Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazole - Aralkylamine - Heteroaromatic compound - Pyrrole - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - 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 pyrrolopyrazoles. These are polycyclic aromatic compounds containing a pyrrole fused to a pyrazole ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazole is a 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers.
• 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: -0.300
• 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: 31.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 115.000
• 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