5-(1,3-dioxaindan-5-yl)-1H-pyrazole-4-carboxylic acid , CAS No.1152543-46-8

CAS: 1152543-46-8 Cat. No.: D1290407 EC Number: 982-958-8 PubChem CID: 28948746

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3=C(C=NN3)C(=O)O
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1H-pyrazole-4-carboxylic acid
• InChIKey: ZQNQBILYGVUVMN-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O4/c14-11(15)7-4-12-13-10(7)6-1-2-8-9(3-6)17-5-16-8/h1-4H,5H2,(H,12,13)(H,14,15)
• PubChem CID: 28948746

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Pyrazole carboxylic acids and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Pyrazole-4-carboxylic acid or derivatives - Benzenoid - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Azacycle - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 232.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 232.048 Da
• Monoisotopic Mass: 232.048 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• 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