5-methoxy-1H-indazole-3-carboxamide , CAS No.91085-70-0

CAS: 91085-70-0 Cat. No.: M1324162 Molecular Weight: 191.19

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)NN=C2C(=O)N
• IUPAC Name: 5-methoxy-1H-indazole-3-carboxamide
• InChIKey: WPCWPIRGNMZVDK-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-14-5-2-3-7-6(4-5)8(9(10)13)12-11-7/h2-4H,1H3,(H2,10,13)(H,11,12)
• Molecular Weight: 191.19

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 Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - 2-heteroaryl carboxamide - Anisole - Phenol ether - Pyrazole-5-carboxamide - Alkyl aryl ether - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 191.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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