methyl 4-{[3-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy}benzoate - ≥95% , CAS No.510766-37-7

CAS: 510766-37-7 Cat. No.: M1001953 Molecular Weight: 326.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC2=C(NN=C2)C3=C(C=C(C=C3)O)O
• IUPAC Name: methyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate
• InChIKey: NKLDVDYKUHYJNO-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O5/c1-23-17(22)10-2-5-12(6-3-10)24-15-9-18-19-16(15)13-7-4-11(20)8-14(13)21/h2-9,20-21H,1H3,(H,18,19)
• Molecular Weight: 326.300

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: Diarylethers Benzoic acid esters Resorcinols Phenoxy compounds Phenol ethers Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Resorcinol - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 326.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 326.09 Da
• Monoisotopic Mass: 326.09 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 427.000
• 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