5-(trifluoromethyl)-1-o-tolyl-1H-pyrazole-4-carbohydrazide - ≥95% , CAS No.618091-00-2

CAS: 618091-00-2 Cat. No.: B300403 Molecular Weight: 284.24 EC Number: 651-036-4

GRADE & PURITY ≥95%

Synonyms

5-(TRIFLUOROMETHYL)-1-O-TOLYL-1H-PYRAZOLE-4-CARBOHYDRAZIDE|618091-00-2|1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide|1-(o-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide|AKOS022833705|1-(2-methylphenyl)-5-(trifluoromethyl)-1H-pyr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(TRIFLUOROMETHYL)-1-O-TOLYL-1H-PYRAZOLE-4-CARBOHYDRAZIDE | 618091-00-2 | 1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide | 1-(o-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide | AKOS022833705 | 1-(2-methylphenyl)-5-(trifluoromethyl)-1H-pyr

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F
• IUPAC Name: 1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
• InChIKey: INEWEBSCNQRRKP-UHFFFAOYSA-N
• INCHI: 1S/C12H11F3N4O/c1-7-4-2-3-5-9(7)19-10(12(13,14)15)8(6-17-19)11(20)18-16/h2-6H,16H2,1H3,(H,18,20)
• Isomeric SMILES: CC1=CC=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F
• Molecular Weight: 284.24
• Reaxy-Rn: 39722998
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39722998&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: Pyrazole-4-carboxamides Toluenes Vinylogous amides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-4-carboxamide - Toluene - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - 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

Chemical and Physical Properties

• Molecular Weight: 284.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 284.088 Da
• Monoisotopic Mass: 284.088 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• 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