5-Fluoro-1-methyl-1H-indazole-6-carbaldehyde - ≥97% , CAS No.1286734-88-0

CAS: 1286734-88-0 Cat. No.: F1310512 Molecular Weight: 178.17 PubChem CID: 53395671

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2=CC(=C(C=C2C=N1)F)C=O
• IUPAC Name: 5-fluoro-1-methylindazole-6-carbaldehyde
• InChIKey: QVJLIFWOJJVJSA-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN2O/c1-12-9-3-7(5-13)8(10)2-6(9)4-11-12/h2-5H,1H3
• Isomeric SMILES: CN1C2=CC(=C(C=C2C=N1)F)C=O
• PubChem CID: 53395671
• Molecular Weight: 178.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Aryl-aldehydes Benzenoids Aryl fluorides Vinylogous halides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl-aldehyde - Aryl fluoride - Aryl halide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous halide - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Aldehyde - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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: 178.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.054 Da
• Monoisotopic Mass: 178.054 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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