6-methyl-1h-indazole-3-carboxamide - ≥97% , CAS No.1519055-70-9

CAS: 1519055-70-9 Cat. No.: M174382 Molecular Weight: 175.1873

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: CC1=CC2=C(C=C1)C(=NN2)C(=O)N
• IUPAC Name: 6-methyl-1H-indazole-3-carboxamide
• InChIKey: GPWPDULHZVFFHI-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O/c1-5-2-3-6-7(4-5)11-12-8(6)9(10)13/h2-4H,1H3,(H2,10,13)(H,11,12)
• Isomeric SMILES: CC1=CC2=C(C=C1)C(=NN2)C(=O)N
• Molecular Weight: 175.1873
• Reaxy-Rn: 24698482
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24698482&ln=

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: Indazole-3-carboxamides
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides Benzenoids Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide 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: 175.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.075 Da
• Monoisotopic Mass: 175.075 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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