4-Fluoro-1H-indazol-3-ol - ≥95% , CAS No.683748-50-7

CAS: 683748-50-7 Cat. No.: F701367 Molecular Weight: 152.128 PubChem CID: 2810172

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)F)C(=O)NN2
• IUPAC Name: 4-fluoro-1,2-dihydroindazol-3-one
• InChIKey: IPWWMTIKWNMANU-UHFFFAOYSA-N
• INCHI: 1S/C7H5FN2O/c8-4-2-1-3-5-6(4)7(11)10-9-5/h1-3H,(H2,9,10,11)
• Isomeric SMILES: C1=CC2=C(C(=C1)F)C(=O)NN2
• PubChem CID: 2810172
• Molecular Weight: 152.128

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: Pyrazolones Benzenoids Aryl fluorides Vinylogous halides Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl fluoride - Aryl halide - Pyrazolinone - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous halide - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen 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: 152.130 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.039 Da
• Monoisotopic Mass: 152.039 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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