Showing Compound Card for Chlorantraniliprole (CDB006312)

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Record Information
Version1.0
Created at2020-07-28 20:26:41 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006312
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameChlorantraniliprole
Descriptionchlorantraniliprole, also known as DPX-e2y45 or rynaxpyr, belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. chlorantraniliprole is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Bromo-N-{4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl}-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamideChEBI
DPX-e2Y45ChEBI
RynaxpyrChEBI
ChlorantranilipoleMeSH
3-Bromo-N-(4-chloro-2-methyl-6-((methylamino)carbonyl)phenyl)-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamideMeSH
RynaxypyrMeSH
3-Bromo-N-[4-chloro-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboximidateGenerator
Chemical FormulaC18H14BrCl2N5O2
Average Molecular Weight483.15
Monoisotopic Molecular Weight480.970793
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboximidic acid
Traditional Name5-bromo-N-[4-chloro-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboximidic acid
CAS Registry NumberNot Available
SMILES
CN=C(O)C1=C(N=C(O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1
InChI Identifier
InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
InChI KeyPSOVNZZNOMJUBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrazolylpyridines
Direct ParentPyrazolylpyridines
Alternative Parents
Substituents
  • 2-pyrazolylpyridine
  • Chlorobenzene
  • Halobenzene
  • Toluene
  • Aryl bromide
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organobromide
  • Organochloride
  • Organonitrogen compound
  • Organooxygen 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
logP4.11ALOGPS
logP5.33ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)3.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.36 m³·mol⁻¹ChemAxon
Polarizability42.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSChlorantraniliprole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0f89-0590400000-f730d8a156e6dacad7b12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0f89-0590400000-40aaba7719f54cad75aa2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0udi-0000090000-724c7516ca5799611f0d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0ufu-5490000000-886bc259ce024af6c3f82020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0500900000-c3f4544b32eb2ec66fce2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00l2-0900100000-4b3ce290c1260b9322db2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-5e274f50ed7f1fad4fbf2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0010900000-286e65015f6796c460222019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0323900000-c7292b5a0374cf645fd92019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-951cc3ab31485e71865b2019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18454
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorantraniliprole
METLIN IDNot Available
PubChem Compound11271640
PDB IDNot Available
ChEBI ID67113
References
General ReferencesNot Available