(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 3,4-dichlorobenzenecarboxylate , CAS No.318234-20-7

CAS: 318234-20-7 Cat. No.: C1254815 Peso molecular: 395.67 PubChem CID: 3789894

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC(=C(C=C3)Cl)Cl)Cl
• IUPAC Name: (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl 3,4-dichlorobenzoate
• InChIKey: ZOPJTKBNKUPBSP-UHFFFAOYSA-N
• INCHI: 1S/C18H13Cl3N2O2/c1-23-17(21)13(16(22-23)11-5-3-2-4-6-11)10-25-18(24)12-7-8-14(19)15(20)9-12/h2-9H,10H2,1H3
• Isómeros SMILES: CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC(=C(C=C3)Cl)Cl)Cl
• PubChem CID: 3789894
• Peso molecular: 395.67

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: Phenylpyrazoles
• Alternative Parents: Benzoic acid esters 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzoate ester - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 395.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 394.004 Da
• Monoisotopic Mass: 394.004 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 462.000
• 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