5-cyclopropyl-1-(5-quinolyl)pyrazole-4-carboxylic acid - ≥97% , CAS No.241798-75-4

CAS: 241798-75-4 Cat. No.: C638030 Peso molecular: 279.29 Número EC: 111-256-9 PubChem CID: 11300445

GRADE & PURITY ≥97%

Synonyms

MFCD08704294 | UNII-89MF8FY9U6 | 1H-Pyrazole-4-carboxylic acid, 5-cyclopropyl-1-(5-quinolinyl)- | SY323810 | PS-19871 | WSLKLYKPUZWAQW-UHFFFAOYSA-N | F89858 | 5-cyclopropyl-1-(5-quinolyl)pyrazole-4-carboxylic acid | Zoniporide metabolite M3 | 1H-Pyrazole-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD08704294 | UNII-89MF8FY9U6 | 1H-Pyrazole-4-carboxylic acid, 5-cyclopropyl-1-(5-quinolinyl)- | SY323810 | PS-19871 | WSLKLYKPUZWAQW-UHFFFAOYSA-N | F89858 | 5-cyclopropyl-1-(5-quinolyl)pyrazole-4-carboxylic acid | Zoniporide metabolite M3 | 1H-Pyrazole-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)O
• IUPAC Name: 5-cyclopropyl-1-quinolin-5-ylpyrazole-4-carboxylic acid
• InChIKey: WSLKLYKPUZWAQW-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O2/c20-16(21)12-9-18-19(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-17-13/h1-5,8-10H,6-7H2,(H,20,21)
• Isómeros SMILES: C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)O
• CAS alternativo: 241798-75-4
• PubChem CID: 11300445
• Peso molecular: 279.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyrazole carboxylic acids and derivatives Pyridines and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Pyrazole-4-carboxylic acid or derivatives - Pyridine - Benzenoid - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 279.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.101 Da
• Monoisotopic Mass: 279.101 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 412.000
• 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