Showing Compound Card for 1-Methylindazole (CDB005528)

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Record Information
Version1.0
Created at2020-04-27 16:29:35 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005528
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methylindazole
Description1-Methylindazole or 1-Methyl-1H-indazole, belongs to the class of organic compounds known as indazloes. Indazoles are compounds containing an indazole, 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. 1-Methylindazole is a strongly basic compound (based on its pKa ). 1-Methylindazole is a methylated derivative of Indazole. 1-Methylindazole is a constituen tof cannabis smoke. 1-Methylindazole formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H8N2
Average Molecular Weight132.17
Monoisotopic Molecular Weight132.0687
IUPAC Name1-methyl-1H-indazole
Traditional Name1-methylindazole
CAS Registry Number13436-48-1
SMILES
CN1N=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H8N2/c1-10-8-5-3-2-4-7(8)6-9-10/h2-6H,1H3
InChI KeyCSUGQXMRKOKBFI-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
logP1.54ALOGPS
logP1.42ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)1.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.29 m³·mol⁻¹ChemAxon
Polarizability14.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
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 ID122979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139456
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available