3-[3-(1-benzofuran-2-yl)-4-formyl-1H-pyrazol-1-yl]propanoic acid , CAS No.882218-86-2

CAS: 882218-86-2 Cat. No.: B933920 Molecular Weight: 284.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(O2)C3=NN(C=C3C=O)CCC(=O)O
• IUPAC Name: 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid
• InChIKey: NTRLJBLVGKHGKX-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4/c18-9-11-8-17(6-5-14(19)20)16-15(11)13-7-10-3-1-2-4-12(10)21-13/h1-4,7-9H,5-6H2,(H,19,20)
• Molecular Weight: 284.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl-aldehydes Benzenoids Vinylogous amides Pyrazoles Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl-aldehyde - Benzenoid - Azole - Furan - Pyrazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aldehyde - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 284.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 284.08 Da
• Monoisotopic Mass: 284.08 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 403.000
• 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