Tolfenpyrad (CHEM008297)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:43:07 UTC
Update Date2016-11-09 01:13:46 UTC
Accession NumberCHEM008297
Identification
Common NameTolfenpyrad
ClassSmall Molecule
DescriptionAn aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-methylamine.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamideChEBI
TolfenpyradMeSH
Chemical FormulaC21H22ClN3O2
Average Molecular Mass383.880 g/mol
Monoisotopic Mass383.140 g/mol
CAS Registry Number129558-76-5
IUPAC Name4-chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide
Traditional Nametolfenpyrad
SMILESCCC1=NN(C)C(C(=O)NCC2=CC=C(OC3=CC=C(C)C=C3)C=C2)=C1Cl
InChI IdentifierInChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
InChI KeyWPALTCMYPARVNV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • 2-heteroaryl carboxamide
  • Phenoxy compound
  • Pyrazole-5-carboxamide
  • Phenol ether
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Vinylogous halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP4.8ALOGPS
logP4.57ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.34ChemAxon
pKa (Strongest Basic)1.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity118.73 m³·mol⁻¹ChemAxon
Polarizability40.94 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0229000000-a9b769c7d2795bdfc108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0892000000-c4c932518c16e655fbb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-4900000000-cdc3e61437200d35fd3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0219000000-b9dd9e190f59f841dd5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08gi-1859000000-1c382d12130d29d3d967Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9710000000-9a80c675b6f1970e8ed2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID38628
PubChem Compound ID10110536
Kegg Compound IDC18491
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21268826
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22606819
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22743356
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22802573
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23785993
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24237799
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24674936