Showing Compound Card for Pyridyl-butylpyrazole (CDB006043)

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Record Information
Version1.0
Created at2020-04-27 17:23:38 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006043
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyridyl-butylpyrazole
Description4-[3-(1H-pyrazol-1-yl)propyl]pyridine is a very strong basic compound (based on its pKa). 4-[3-(1H-pyrazol-1-yl)propyl]pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H13N3
Average Molecular Weight187.25
Monoisotopic Molecular Weight187.1109
IUPAC Name4-[3-(1H-pyrazol-1-yl)propyl]pyridine
Traditional Name4-[3-(pyrazol-1-yl)propyl]pyridine
CAS Registry NumberNot Available
SMILES
C(CN1C=CC=N1)CC1=CC=NC=C1
InChI Identifier
InChI=1S/C11H13N3/c1(9-14-10-2-6-13-14)3-11-4-7-12-8-5-11/h2,4-8,10H,1,3,9H2
InChI KeyUELFUKVLOQBBRO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • 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
logP1.77ALOGPS
logP1.64ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)5.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.77 m³·mol⁻¹ChemAxon
Polarizability20.71 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 IDNot Available
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