N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 158000
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: CCc1c(c(n(n1)C)C(=O)NCc1ccc(cc1)C(C)(C)C)Cl
• Canonical SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
• InChI: 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)
• InChIKey: ZZYSLNWGKKDOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: tebufenpyrad
• Synonyms: 4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide; Tebufenpyrad; 4-Chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide; AC 801757; Fenpyrad; MK 239; Masai; N-(4-tert-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide; Pyranica; Tebufenpyrad; 4-氯-N-(4-叔丁基苄基)-3-乙基-1-甲基-1H-吡唑-5-甲酰胺; 吡螨胺

Database IDs

• CAS Number: 119168-77-3
• MDL Number: MFCD01632408
• Beilstein Number: 8636471
• PubChem SID: 24870172; 162252136
• PubChem CID: 86354

CALCULATED PROPERTIES

• Acid pKa: 13.369739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.100885
• LogD (pH = 7.4): 4.1009026
• Log P: 4.1009035
• Molar Refractivity: 106.1157 cm^3
• Polarizability: 35.975677 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UQ6276400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H24ClN3O

DETAILS

Sigma Aldrich - 46438

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T013500

Tebufenpyrad is a pyrazole acaricide and insecticide commonly used in commercial greenhouses.

REFERENCES

• Tomera, J., et al.: J. Food Sci. Technol., 10, 129 (1999)
• Zhang, K., et al.: J. Agric. Food Chem., 57, 4019 (1999)
• Cus, F., et al.: Food Control., 21, 1512 (1999)