{4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl}methanol - ≥98% , CAS No.623564-45-4

CAS: 623564-45-4 Cat. No.: H1037005 Peso molecular: 138.170 Número EC: 877-923-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC(=NN2C1)CO
• IUPAC Name: 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-ylmethanol
• InChIKey: PQRBAZCVIZIHPD-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O/c10-5-6-4-7-2-1-3-9(7)8-6/h4,10H,1-3,5H2
• Peso molecular: 138.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazoles
• Alternative Parents: Pyrroles Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazole - Heteroaromatic compound - Pyrrole - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 138.170 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.079 Da
• Monoisotopic Mass: 138.079 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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