Showing Compound Card for Pyraclostrobin (CDB006196)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:15:07 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006196
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyraclostrobin
DescriptionPyraclostrobin belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Pyraclostrobin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PyraclostrobineChEBI
HeadlineMeSH
PyrachlostrobinMeSH
Methyl N-(2-(1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl)phenyl)-(N-methoxy)carbamateMeSH
Methyl 2-(1-(4-chlorophenyl)pyrazol-3-yloxymethyl)-N-methoxycarbanilateMeSH
BAS-500FMeSH
Chemical FormulaC19H18ClN3O4
Average Molecular Weight387.817
Monoisotopic Molecular Weight387.098583786
IUPAC Namemethyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate
Traditional Namepyraclostrobin
CAS Registry Number175013-18-0
SMILES
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
InChI Identifier
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
InChI KeyHZRSNVGNWUDEFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylcarbamic acid ester
  • Phenylpyrazole
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • 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
logP3.79ALOGPS
logP4.7ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.57 m³·mol⁻¹ChemAxon
Polarizability39.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-caa2a1994bd0ac4079db2014-10-20View Spectrum
Predicted GC-MSPyraclostrobin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPyraclostrobin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, positivesplash10-06r7-0944000000-0007be579135a31ae4022020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 11V, positivesplash10-03dl-0911000000-30f923bce4f0a0615ca32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 23V, positivesplash10-03di-0900000000-58ab3816e3989f35dd712020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 34V, positivesplash10-03di-0900000000-cf5b924fca0e33bac97f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 46V, positivesplash10-03e9-0900000000-bc4953b1f18ec96c67c02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 58V, positivesplash10-06z9-0900000000-b31ae912e0825ab387892020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 69V, positivesplash10-0kh9-1900000000-3df02c919d35de13d5ad2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 27V, positivesplash10-03dl-0900000000-ee11ef015dd271ad0fe82020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-014i-0190000000-0fa19d3e95c357618d3a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0900000000-3804609f77df734aa0852020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0900000000-a652970497467589ba192020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-014i-0190000000-23a386730e386c1a22b12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0900000000-82998a5ce8d9556687762020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-014i-0190000000-20536e0a8c892a5ea12c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0006-0906000000-6ad926640802e9c337152020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-03di-0900000000-404b2e9b3efe30b10ee02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-03di-0900000000-e7e368565db44b570fed2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-03di-0900000000-9bfe3b6d1fca4f1beb752020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-01qa-0900000000-41ded8e4de3c001f1f852020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-be89bded77647d80d5592016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-91b50967528a527d52022016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-2933000000-e6c0e7e75dee3027678a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0109000000-c7fdd37a50c7a3f15ef22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0925000000-6e857714cae069e308142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kor-3449000000-ffa7e63987872575efc42016-08-03View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256940
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4928348
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyraclostrobin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID78780
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 ]