Showing Compound Card for 1-propyl-2-azaindole (CDB005619)

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Record Information
Version1.0
Created at2020-04-27 16:38:46 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005619
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-propyl-2-azaindole
Description1-Propyl-2-azaindole, also known as 1-propyl-indazole, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which consists of a pyrazole fused to a benzene. 1-Propyl-indazole is a moderately basic compound. 1-Propyl-2-azaindole is a propylated derivative of 2-azaindole or benzopyrazole. It is also classified as an alkylazaindole. Propylazaindoles are found in marijuana smoke ( Ref:DOI ). 1-Propyl-2-azaindole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H12N2
Average Molecular Weight160.22
Monoisotopic Molecular Weight160.1
IUPAC Name1-propyl-1H-indazole
Traditional Name1-propylindazole
CAS Registry NumberNot Available
SMILES
CCCN1N=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H12N2/c1-2-7-12-10-6-4-3-5-9(10)8-11-12/h3-6,8H,2,7H2,1H3
InChI KeyRZKWVEZVXKPEIV-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
  • 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
logP2.62ALOGPS
logP2.3ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability18.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID14812238
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18695497
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available