WAY-311610 - ≥98% , CAS No.314051-55-3

CAS: 314051-55-3 Cat. No.: W416900 Molecular Weight: 350.3 PubChem CID: 1070328

GRADE & PURITY ≥98%

Synonyms

[5-(2-furanyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-1-pyrrolidinyl-Methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

11β-hydroxysteroid dehydrogenase type I modulator; sodium channel inhibitors.

Specifications

Synonyms

[5-(2-furanyl)-7-(trifluoromethyl)pyrazolo[1, 5-a]pyrimidin-2-yl]-1-pyrrolidinyl-Methanone

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 3.119
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 488191709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191709
• Canonical Smiles: C1CCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)C(F)(F)F
• IUPAC Name: [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
• InChIKey: YZEIHZPMIUPJRH-UHFFFAOYSA-N
• INCHI: 1S/C16H13F3N4O2/c17-16(18,19)13-8-10(12-4-3-7-25-12)20-14-9-11(21-23(13)14)15(24)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2
• Isomeric SMILES: C1CCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)C(F)(F)F
• PubChem CID: 1070328
• Molecular Weight: 350.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides N-acylpyrrolidines Pyrimidines and pyrimidine derivatives Tertiary carboxylic acid amides Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrazole-5-carboxamide - Pyrimidine - Azole - Furan - Pyrazole - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 350.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 350.099 Da
• Monoisotopic Mass: 350.099 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 512.000
• 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