3-(2-methoxyphenyl)-1H-indazol-5-amine , CAS No.1175788-42-7

CAS: 1175788-42-7 Cat. No.: M1013304 Molecular Weight: 239.27 PubChem CID: 39218459

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C2=NNC3=C2C=C(C=C3)N
• IUPAC Name: 3-(2-methoxyphenyl)-1H-indazol-5-amine
• InChIKey: BOOYCKXHLZRWGK-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O/c1-18-13-5-3-2-4-10(13)14-11-8-9(15)6-7-12(11)16-17-14/h2-8H,15H2,1H3,(H,16,17)
• Isomeric SMILES: COC1=CC=CC=C1C2=NNC3=C2C=C(C=C3)N
• PubChem CID: 39218459
• Molecular Weight: 239.27

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 Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzopyrazole - Indazole - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Ether - Azacycle - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - 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: 239.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.106 Da
• Monoisotopic Mass: 239.106 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• 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