tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate - ≥97% , CAS No.733757-89-6

CAS: 733757-89-6 Cat. No.: T679671 Peso molecular: 291.27 PubChem CID: 50992799

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC2=C(C1)NN=C2C(F)(F)F
• IUPAC Name: tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
• InChIKey: XMKZXGSZQPUXKJ-UHFFFAOYSA-N
• INCHI: 1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)16-17-9(7)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)NN=C2C(F)(F)F
• PubChem CID: 50992799
• Peso molecular: 291.27

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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Azacycle - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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: 291.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 291.119 Da
• Monoisotopic Mass: 291.119 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 381.000
• 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