Showing Compound Card for 5,7-Dimethyl-1H-indazole (CDB005552)

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Record Information
Version1.0
Created at2020-04-27 16:31:58 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005552
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5,7-Dimethyl-1H-indazole
Description5,7-Dimethyl-1H-indazole belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole moiety which is structurally characterized by a pyrazole fused to a benzene. Pyrazole is a five-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 5,7-Dimethyl-1H-indazole is a strongly basic compound. 5,7-Dimethyl-1H-indazole is a dimethylated derivative of indazole. 5,7-Dimethyl-1H-indazole is one of several structural isomers of dimethyl-1H-indazole which is substituted by two methyl group at different positions. Dimethyl-1H-indazoles are found in marijuana smoke ( Ref:DOI ). 5,7-Dimethyl-1H-indazole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name5,7-dimethyl-1H-indazole
Traditional Name5,7-dimethyl-1H-indazole
CAS Registry Number43067-41-0
SMILES
CC1=CC(C)=C2NN=CC2=C1
InChI Identifier
InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11)
InChI KeyVHRWRRDBAJITLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrazoles
Sub ClassIndazoles
Direct ParentIndazoles
Alternative Parents
Substituents
  • Indazole
  • Benzopyrazole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.33ALOGPS
logP2.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,7-Dimethyl-1H-indazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 ID512658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound589751
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available