Showing Compound Card for 4-ethylpyrazole (CDB005956)

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Record Information
Version1.0
Created at2020-04-27 17:14:29 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005956
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-ethylpyrazole
Description4-Ethylpyrazole belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 4-Ethylpyrazole is a strongly basic compound (based on its pka). 4-Ethylpyrazole 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 FormulaC5H8N2
Average Molecular Weight96.13
Monoisotopic Molecular Weight96.0687
IUPAC Name4-ethyl-1H-pyrazole
Traditional Name4-ethyl-1H-pyrazole
CAS Registry Number17072-38-7
SMILES
CCC1=CNN=C1
InChI Identifier
InChI=1S/C5H8N2/c1-2-5-3-6-7-4-5/h3-4H,2H2,1H3,(H,6,7)
InChI KeyIHNXHUNMFYXQCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Organic nitrogen 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
logP1.09ALOGPS
logP1.24ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.39 m³·mol⁻¹ChemAxon
Polarizability10.49 ųChemAxon
Number of Rings1ChemAxon
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 ID13901597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12933274
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available