Showing Compound Card for Methylpyridylmethyldiazoled (CDB006040)

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Record Information
Version1.0
Created at2020-04-27 17:23:20 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006040
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylpyridylmethyldiazoled
Description2-Methyl-4-[(1H-pyrazol-1-yl)methyl]pyridine is a very strong basic compound (based on its pKa). 2-Methyl-4-[(1H-pyrazol-1-yl)methyl]pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H11N3
Average Molecular Weight173.22
Monoisotopic Molecular Weight173.0953
IUPAC Name2-methyl-4-[(1H-pyrazol-1-yl)methyl]pyridine
Traditional Name2-methyl-4-(pyrazol-1-ylmethyl)pyridine
CAS Registry NumberNot Available
SMILES
CC1=NC=CC(CN2C=CC=N2)=C1
InChI Identifier
InChI=1S/C10H11N3/c1-9-7-10(3-5-11-9)8-13-6-2-4-12-13/h2-7H,8H2,1H3
InChI KeyWMNKUJJVLYRUPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.47ALOGPS
logP1.04ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.01 m³·mol⁻¹ChemAxon
Polarizability18.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID97235845
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available