1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid , CAS No.956935-40-3

CAS: 956935-40-3 Cat. No.: D932987 Peso molecular: 336.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C2=CC(=NN2C3CCS(=O)(=O)C3)C(=O)O
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
• InChIKey: UARGZOWSWBCEAD-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O5S/c1-22-12-4-2-10(3-5-12)14-8-13(15(18)19)16-17(14)11-6-7-23(20,21)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,19)
• Peso molecular: 336.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Heterocyclic fatty acids Branched fatty acids Alkyl aryl ethers Thiolanes Sulfones Heteroaromatic compounds Monocarboxylic acids and derivatives Hydrazones Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Pyrazole-3-carboxylic acid or derivatives - Phenol ether - Anisole - Heterocyclic fatty acid - Branched fatty acid - Alkyl aryl ether - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiolane - Sulfonyl - Sulfone - Azacycle - Monocarboxylic acid or derivatives - Hydrazone - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 336.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 336.078 Da
• Monoisotopic Mass: 336.078 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1