4H,5H,6H-pyrrolo(1,2-b)pyrazole-2-carbaldehyde - ≥98% , CAS No.623564-46-5

CAS: 623564-46-5 Cat. No.: H1061883 Molecular Weight: 136.150 EC Number: 845-535-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2=CC(=NN2C1)C=O
• IUPAC Name: 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carbaldehyde
• InChIKey: RTZLJDDSFCFBML-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O/c10-5-6-4-7-2-1-3-9(7)8-6/h4-5H,1-3H2
• Molecular Weight: 136.150

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: Aryl-aldehydes Pyrroles Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazole - Aryl-aldehyde - Heteroaromatic compound - Pyrrole - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - 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: 136.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.064 Da
• Monoisotopic Mass: 136.064 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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