1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine - ≥95% , CAS No.149978-42-7

CAS: 149978-42-7 Cat. No.: M587341 Molecular Weight: 165.12 EC Number: 821-493-6

GRADE & PURITY ≥95%

Synonyms

EN300-100132 | AMY6421 | DTXSID30628877 | 5-(Trifluoromethyl)-1-methyl-1H-pyrazol-3-amine | MFCD09701818 | SCHEMBL1012284 | FS-2343 | Z1198221261 | 1H-Pyrazol-3-amine, 1-methyl-5-(trifluoromethyl)- | 1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine | ZFA97

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

EN300-100132 | AMY6421 | DTXSID30628877 | 5-(Trifluoromethyl)-1-methyl-1H-pyrazol-3-amine | MFCD09701818 | SCHEMBL1012284 | FS-2343 | Z1198221261 | 1H-Pyrazol-3-amine, 1-methyl-5-(trifluoromethyl)- | 1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine | ZFA97

Specifications & Purity

≥95%

Storage

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

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=CC(=N1)N)C(F)(F)F
• IUPAC Name: 1-methyl-5-(trifluoromethyl)pyrazol-3-amine
• InChIKey: XIVVMPWSYHAGFP-UHFFFAOYSA-N
• INCHI: 1S/C5H6F3N3/c1-11-3(5(6,7)8)2-4(9)10-11/h2H,1H3,(H2,9,10)
• Isomeric SMILES: CN1C(=CC(=N1)N)C(F)(F)F
• Molecular Weight: 165.12
• Reaxy-Rn: 13564990
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13564990&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• 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

• Sensitivity: light sensitive
• Melt Point(°C): 53-56°
• Molecular Weight: 165.120 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 165.051 Da
• Monoisotopic Mass: 165.051 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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