Showing Compound Card for Tebufenpyrad (CDB006224)

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Record Information
Version1.0
Created at2020-07-28 20:16:49 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006224
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTebufenpyrad
DescriptionTebufenpyrad, also known as pyranica, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Tebufenpyrad.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamideChEBI
N-(4-t-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamideChEBI
PyranicaChEBI
Chemical FormulaC18H24ClN3O
Average Molecular Weight333.856
Monoisotopic Molecular Weight333.160790112
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
Traditional Nametebufenpyrad
CAS Registry Number119168-77-3
SMILES
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl
InChI Identifier
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)
InChI KeyZZYSLNWGKKDOML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
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
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.56ALOGPS
logP4.1ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)1.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity106.12 m³·mol⁻¹ChemAxon
Polarizability37.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTebufenpyrad, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTebufenpyrad, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-2900000000-89e7e7f85105ff72345d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0009000000-a5e6a3db0d7e081396f82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00di-9100000000-d19f2718d60329f674d12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-9100000000-94950ba1bf6672d480ec2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-2900000000-5ceb64a8fa3d0fcfce302021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0002-0901000000-12fa2187c8f06ca9aaea2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-9001000000-fd8a91e93549b1b49ea32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014j-0900000000-aab8e9f7b8e61a5207352021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0209000000-ee3ce5f34c33f79ab6b02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-5900000000-9fa3a056d12f975b3d9c2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0509000000-cd397c5a441ee20576152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0901000000-356c237f7768928e6e4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-1900000000-38605b535aca2d1fba982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0329000000-4e5fff8a611f0474f67a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-1915000000-a177056fa04137be01d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000y-9700000000-fa8b1ce7de327a32754e2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258765
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77872
KEGG Compound IDC11126
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTebufenpyrad
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9422
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]