3-(4-Fluorophenyl)-5-nitro-1H-indazole , CAS No.817200-27-4

CAS: 817200-27-4 Cat. No.: F1282723 PubChem CID: 53439742

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NNC3=C2C=C(C=C3)[N+](=O)[O-])F
• IUPAC Name: 3-(4-fluorophenyl)-5-nitro-1H-indazole
• InChIKey: ZUQCLDXSHAPHMD-UHFFFAOYSA-N
• INCHI: 1S/C13H8FN3O2/c14-9-3-1-8(2-4-9)13-11-7-10(17(18)19)5-6-12(11)15-16-13/h1-7H,(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C2=NNC3=C2C=C(C=C3)[N+](=O)[O-])F
• Alternate CAS: 817200-27-4
• PubChem CID: 53439742

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Indazoles Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzopyrazole - Indazole - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 257.220 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.06 Da
• Monoisotopic Mass: 257.06 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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