Tebufenpyrad - analytical standard , CAS No.119168-77-3

CAS: 119168-77-3 Cat. No.: T114482 Fórmula: C₁₈H₂₄ClN₃O Peso molecular: 333.86 Número EC: 601-585-0

GRADE & PURITY Analytical standard

Synonyms

Tebufenpyrad|119168-77-3|Pyranica|Tebufenpyrad [ISO]|Comanche|MK239|4-Chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide|N-(4-(tert-Butyl)benzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide|IRU3P7ZB3F|N-(4-t-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Tebufenpyrad | 119168-77-3 | Pyranica | Tebufenpyrad [ISO] | Comanche | MK239 | 4-Chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide | N-(4-(tert-Butyl)benzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide | IRU3P7ZB3F | N-(4-t-

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

• Pubchem Sid: 528770797
• Sonrisas canónicas: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
• InChIKey: ZZYSLNWGKKDOML-UHFFFAOYSA-N
• INCHI: 1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
• Isómeros SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
• Peso molecular: 333.86
• Reaxy-Rn: 8636471
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8636471&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Aryl chloride - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Pyrazole insecticides

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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Objetivos asociados (no humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Myzus persicae (1112 Activities)

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Tetranychus urticae (2600 Activities)

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Plutella xylostella (1838 Activities)

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Aphis craccivora (935 Activities)

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Nilaparvata lugens (786 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Culex pipiens pallens (759 Activities)

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Panonychus citri (24 Activities)

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Panonychus ulmi (60 Activities)

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Bombus terrestris (160 Activities)

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Tetranychus cinnabarinus (1124 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 333.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 333.161 Da
• Monoisotopic Mass: 333.161 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• 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

Referencias

1. Yunfeng Chai, Hongping Chen, Xin Liu, Chengyin Lu.  (2019)  Formation of Carbon Dioxide Attached Fragment Ions in the Fragmentation of Deprotonated Tolfenpyrad and Tebufenpyrad.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:31338738] [10.1007/s13361-019-02273-9]

2. Baoqiang Hao, Renyuan Zhang, Genye He, Zishi An, Xiaoqing Li, Jing Li.  (2025)  Dichloroacetylene Formation from Azoles in the UV/Chlorine Process.  ACS ES&T Engineering,      [PMID:] [10.1021/acsestengg.5c00055]