5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile , CAS No.1030827-94-1

CAS: 1030827-94-1 Cat. No.: A1277465 Peso molecular: 231.23 PubChem CID: 3582366

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)NC2=NNC(=C2C#N)N)F
• IUPAC Name: 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile
• InChIKey: NIKFVJNQNOCOIO-UHFFFAOYSA-N
• INCHI: 1S/C11H10FN5/c1-6-4-7(2-3-9(6)12)15-11-8(5-13)10(14)16-17-11/h2-4H,1H3,(H4,14,15,16,17)
• Isómeros SMILES: CC1=C(C=CC(=C1)NC2=NNC(=C2C#N)N)F
• PubChem CID: 3582366
• Peso molecular: 231.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Toluenes Fluorobenzenes Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Fluorobenzene - Halobenzene - Toluene - Imidolactam - Aryl fluoride - Aryl halide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonitrile - Nitrile - Cyanide - Organohalogen compound - Organofluoride - Amine - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 231.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 231.092 Da
• Monoisotopic Mass: 231.092 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• 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