Showing Compound Card for 3,4,5-Trimethylpyrazole (CDB005416)

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Record Information
Version1.0
Created at2020-04-27 16:18:24 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005416
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,4,5-Trimethylpyrazole
Description3,4,5-Trimethyl-1H-pyrazole, C6H10N2, also known as 3,4,5-trimethylpyrazole, is an aromatic heterocyclic compound that 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. 3,4,5-Trimethylpyrazole is a trimethylated derivative of pyrazole. 3,4,5-Trimethyl-1H-pyrazole is a strong basic compound. 3,4,5-Trimethylpyrazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H10N2
Average Molecular Weight110.16
Monoisotopic Molecular Weight110.0844
IUPAC Name3,4,5-trimethyl-1H-pyrazole
Traditional Name3,4,5-trimethyl-1H-pyrazole
CAS Registry Number5519-42-6
SMILES
CC1=C(C)C(C)=NN1
InChI Identifier
InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)
InChI KeyHUVAAOZUPLEYBH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP1.3ALOGPS
logP1.12ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)16.57ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,4,5-Trimethylpyrazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
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 ID122146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound138528
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available