3-(3,4-Dimethyl-6-oxo-6H-pyrano[2,3-c]pyrazol-1-yl)-benzoic acid , CAS No.354557-58-7

CAS: 354557-58-7 Cat. No.: D1006015 Molecular Weight: 284.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C(=NN2C3=CC=CC(=C3)C(=O)O)C
• IUPAC Name: 3-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1-yl)benzoic acid
• InChIKey: MAZZTFBCNJSBIM-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4/c1-8-6-12(18)21-14-13(8)9(2)16-17(14)11-5-3-4-10(7-11)15(19)20/h3-7H,1-2H3,(H,19,20)
• Molecular Weight: 284.270

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: Benzoic acids Benzoyl derivatives Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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: 284.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 284.08 Da
• Monoisotopic Mass: 284.08 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 490.000
• 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