4-(3,5-Bis(trifluoromethyl)-1h-pyrazol-1-yl)phenylamine - ≥95% , CAS No.123066-64-8

CAS: 123066-64-8 Cat. No.: B180474 Molecular Weight: 295.2

GRADE & PURITY ≥95%

Synonyms

A890856 | C11H7F6N3 | MLS000860231 | GS-4357 | 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline | Benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]- | SMR000461010 | 4-(3,5-bis-(Trifluoromethyl)-1H-pyrazol-1-yl)phenylamine | 4-(3,5-Bis(trifluor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CRAC intermediate 2 is a intermediate compound for CRAC inhibitor synthesis.

Specifications

Synonyms

A890856 | C11H7F6N3 | MLS000860231 | GS-4357 | 4-[3, 5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline | Benzenamine, 4-[3, 5-bis(trifluoromethyl)-1H-pyrazol-1-yl]- | SMR000461010 | 4-(3, 5-bis-(Trifluoromethyl)-1H-pyrazol-1-yl)phenylamine | 4-(3, 5-Bis(trifluor

Specifications & Purity

≥95%

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.

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
• InChIKey: XOXBUERZFCPKDR-UHFFFAOYSA-N
• INCHI: 1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
• Isomeric SMILES: C1=CC(=CC=C1N)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F
• Molecular Weight: 295.2
• Reaxy-Rn: 8704993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8704993&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organopnictogen compound - Alkyl halide - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 50 mg/mL (169.38 mM)
• Sensitivity: Moisture sensitive
• Molecular Weight: 295.180 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 295.054 Da
• Monoisotopic Mass: 295.054 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 334.000
• 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