4-(2-hydroxyethyl)-5-methyl-1-(2-thienylsulfonyl)-1,2-dihydro-3H-pyrazol-3-one , CAS No.860611-84-3

CAS: 860611-84-3 Cat. No.: H938163 Molecular Weight: 288.34 PubChem CID: 1487711

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)NN1S(=O)(=O)C2=CC=CS2)CCO
• IUPAC Name: 4-(2-hydroxyethyl)-3-methyl-2-thiophen-2-ylsulfonyl-1H-pyrazol-5-one
• InChIKey: TWZJCENIQPZCBU-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O4S2/c1-7-8(4-5-13)10(14)11-12(7)18(15,16)9-3-2-6-17-9/h2-3,6,13H,4-5H2,1H3,(H,11,14)
• Isomeric SMILES: CC1=C(C(=O)NN1S(=O)(=O)C2=CC=CS2)CCO
• PubChem CID: 1487711
• Molecular Weight: 288.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Thiophenes Sulfonyls Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Organonitrogen compound - Alcohol - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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: 288.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 288.024 Da
• Monoisotopic Mass: 288.024 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 481.000
• 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