Showing Compound Card for 4-methylindazole (CDB005982)

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Record Information
Version1.0
Created at2020-04-27 17:17:10 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005982
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-methylindazole
Description4-Methylindazole also known as 4-methyl-1H-indazole, 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. 4-Methylindazole is a moderately basic compound (based on its pKa). 4-Methylindazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H8N2
Average Molecular Weight132.17
Monoisotopic Molecular Weight132.0687
IUPAC Name4-methyl-1H-indazole
Traditional Name4-methyl-1H-indazole
CAS Registry Number3176-63-4
SMILES
CC1=C2C=NNC2=CC=C1
InChI Identifier
InChI=1S/C8H8N2/c1-6-3-2-4-8-7(6)5-9-10-8/h2-5H,1H3,(H,9,10)
InChI KeyZYGYULIGJXJLRW-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
logP1.9ALOGPS
logP1.81ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)1.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.11 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID717141
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound820806
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available