Showing Compound Card for 3,5-Dimethylpyrazole (CDB005957)

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Record Information
Version1.0
Created at2020-04-27 17:14:35 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005957
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,5-Dimethylpyrazole
Description3,5-Dimethylpyrazole 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. It is one of several isomeric derivatives of pyrazole that contain two methyl substituents. It is a precursor to a variety of ligands that are widely studied in coordination chemistry including trispyrazolylborate, a trispyrazolylmethane, and a pyrazolyldiphosphine. 3,5-Dimethylpyrazole is a strong basic compound (based on its pKa). 3,5-Dimethylpyrazole is an organic compound with the formula (CH3C)2CHN2H. It is a white solid that dissolves well in polar organic solvents. The compound is unsymmetrical but the corresponding conjugate acid (pyrzaolium) and conjugate base (pyrazolide) have C2v symmetry. Condensation of acetylacetone and hydrazine gives 3,5-dimethylpyrazole (DOI: 10.15227/orgsyn.031.0043). 3,5-Dimethylpyrazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
35-Dimethyl-pyrazoleHMDB
3,5-Dimethylpyrazole, sodium saltHMDB
Chemical FormulaC5H8N2
Average Molecular Weight96.13
Monoisotopic Molecular Weight96.0687
IUPAC Name3,5-dimethyl-1H-pyrazole
Traditional Name1H-pyrazole, 3,5-dimethyl-
CAS Registry Number67-51-6
SMILES
CC1=CC(C)=NN1
InChI Identifier
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
InChI KeySDXAWLJRERMRKF-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
  • 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
logP0.65ALOGPS
logP0.61ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)4.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.49 m³·mol⁻¹ChemAxon
Polarizability10.85 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-MS3,5-Dimethylpyrazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-b448279a5ec0fb6abd5eSpectrum
Predicted GC-MS3,5-Dimethylpyrazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-d3cabf05e844ebb20ac42019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9000000000-bff068f4e3f0d34c12072019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9000000000-7dfc4455c36380160aaa2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-b2d90e3102cc1f24ad7e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-459f76034e93c4e0333a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-9000000000-f409c20e415bbdb2c08d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9000000000-372cbda15b136bc834752021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-9000000000-6bd2bca533eaed952d482021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbl-9000000000-d9d2919fcbf236a1e1092021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-096ae552ca3da03831402021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9000000000-9831f29262188e9231012021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-79b1170178529d334d7a2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0246065
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,5-Dimethylpyrazole
METLIN IDNot Available
PubChem Compound6210
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available