1-Benzyl-3-(5-methoxycarbonyl-2-furyl)indazole - ≥98% , CAS No.170632-13-0

CAS: 170632-13-0 Cat. No.: B970279 PubChem CID: 9967388

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(O1)C2=NN(C3=CC=CC=C32)CC4=CC=CC=C4
• IUPAC Name: methyl 5-(1-benzylindazol-3-yl)furan-2-carboxylate
• InChIKey: LJADKHFBAHDMDH-UHFFFAOYSA-N
• INCHI: 1S/C20H16N2O3/c1-24-20(23)18-12-11-17(25-18)19-15-9-5-6-10-16(15)22(21-19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(O1)C2=NN(C3=CC=CC=C32)CC4=CC=CC=C4
• PubChem CID: 9967388

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: Furoic acid esters Benzene and substituted derivatives Pyrazoles Methyl esters Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzopyrazole - Indazole - Furoic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Azole - Furan - Heteroaromatic compound - Pyrazole - Methyl ester - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 332.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 332.116 Da
• Monoisotopic Mass: 332.116 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• 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