N-1H-Indazol-4-yl-2,2-dimethylpropanamide , CAS No.685108-37-6

CAS: 685108-37-6 Cat. No.: N965454 Molecular Weight: 217.27 PubChem CID: 1482887

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)NC1=CC=CC2=C1C=NN2
• IUPAC Name: N-(1H-indazol-4-yl)-2,2-dimethylpropanamide
• InChIKey: VUDQSPZHZOBREG-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O/c1-12(2,3)11(16)14-9-5-4-6-10-8(9)7-13-15-10/h4-7H,1-3H3,(H,13,15)(H,14,16)
• Isomeric SMILES: CC(C)(C)C(=O)NC1=CC=CC2=C1C=NN2
• PubChem CID: 1482887
• Molecular Weight: 217.27

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: N-arylamides Benzenoids Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - N-arylamide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen 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: 217.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.122 Da
• Monoisotopic Mass: 217.122 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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