dimethyl 5-(3-(ethoxycarbonyl)-4-hydroxy-1H-pyrazol-1-yl)isophthalate , CAS No.380222-38-8

CAS: 380222-38-8 Cat. No.: D945175 Molecular Weight: 348.310

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN(C=C1O)C2=CC(=CC(=C2)C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate
• InChIKey: AAODKEYBNZGFOI-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O7/c1-4-25-16(22)13-12(19)8-18(17-13)11-6-9(14(20)23-2)5-10(7-11)15(21)24-3/h5-8,19H,4H2,1-3H3
• Molecular Weight: 348.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Phenylpyrazoles Benzoic acid esters Tricarboxylic acids and derivatives Pyrazole carboxylic acids and derivatives Benzoyl derivatives Vinylogous acids Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Phenylpyrazole - Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Azole - Heteroaromatic compound - Pyrazole - Methyl ester - Vinylogous acid - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 348.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 348.096 Da
• Monoisotopic Mass: 348.096 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 489.000
• 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