4-(2-hydroxyethyl)-1-[(4-methoxy-2-nitrophenyl)sulfonyl]-5-methyl-1,2-dihydro-3H-pyrazol-3-one , CAS No.861207-36-5

CAS: 861207-36-5 Cat. No.: H981723 Peso molecular: 357.34 PubChem CID: 3453633

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)NN1S(=O)(=O)C2=C(C=C(C=C2)OC)[N+](=O)[O-])CCO
• IUPAC Name: 4-(2-hydroxyethyl)-2-(4-methoxy-2-nitrophenyl)sulfonyl-3-methyl-1H-pyrazol-5-one
• InChIKey: GWQBQHMILIOQMO-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O7S/c1-8-10(5-6-17)13(18)14-15(8)24(21,22)12-4-3-9(23-2)7-11(12)16(19)20/h3-4,7,17H,5-6H2,1-2H3,(H,14,18)
• Isómeros SMILES: CC1=C(C(=O)NN1S(=O)(=O)C2=C(C=C(C=C2)OC)[N+](=O)[O-])CCO
• PubChem CID: 3453633
• Peso molecular: 357.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Pyrazolones Sulfonyls Pyrazoles Heteroaromatic compounds Organosulfonic acids and derivatives Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Primary alcohols Organic zwitterions Organic oxides Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Benzenesulfonamide - Methoxyaniline - Benzenesulfonyl group - Methoxybenzene - Phenol ether - Phenoxy compound - Nitroaromatic compound - Anisole - Alkyl aryl ether - Pyrazolinone - Organosulfonic acid or derivatives - Pyrazole - Sulfonyl - Heteroaromatic compound - Organic sulfonic acid or derivatives - Azole - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Organosulfur compound - Organic oxide - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 357.340 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 357.063 Da
• Monoisotopic Mass: 357.063 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 649.000
• 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