4-(4-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl)benzene-1,3-diol , CAS No.558636-53-6

CAS: 558636-53-6 Cat. No.: D932792 Molecular Weight: 312.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=C(NN=C2)C3=C(C=C(C=C3)O)O)OC
• IUPAC Name: 4-[4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
• InChIKey: MWXSUVGIJWIBDJ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O4/c1-22-15-6-3-10(7-16(15)23-2)13-9-18-19-17(13)12-5-4-11(20)8-14(12)21/h3-9,20-21H,1-2H3,(H,18,19)
• Molecular Weight: 312.320

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: Dimethoxybenzenes Resorcinols Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Dimethoxybenzene - O-dimethoxybenzene - Phenol ether - Resorcinol - Phenoxy compound - Methoxybenzene - Anisole - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic anion - 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: 312.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.111 Da
• Monoisotopic Mass: 312.111 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 384.000
• 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