N-[4-(3-Methyl-1H-pyrazol-1-yl)phenyl]cyclopropanecarboxamide - ≥97% , CAS No.957034-73-0

CAS: 957034-73-0 Cat. No.: N1038020 PubChem CID: 5299004

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C=C1)C2=CC=C(C=C2)NC(=O)C3CC3
• IUPAC Name: N-[4-(3-methylpyrazol-1-yl)phenyl]cyclopropanecarboxamide
• InChIKey: IYIHXSJLXGXNIH-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O/c1-10-8-9-17(16-10)13-6-4-12(5-7-13)15-14(18)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,15,18)
• Isómeros SMILES: CC1=NN(C=C1)C2=CC=C(C=C2)NC(=O)C3CC3
• CAS alternativo: 957034-73-0
• PubChem CID: 5299004

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: Anilides N-arylamides Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Anilide - N-arylamide - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - 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: 241.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 241.122 Da
• Monoisotopic Mass: 241.122 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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