Showing Compound Card for 1-Phenyl-2-pyrazoline (CDB006377)

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Record Information
Version1.0
Created at2021-01-13 17:43:32 UTC
Updated at2021-01-13 17:43:33 UTC
CannabisDB IDCDB006377
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Phenyl-2-pyrazoline
Description1-Phenyl-2-pyrazoline also known as N-phenylpyrazoline is a phenyl derivative of 2-pyrazoline in which the phenyl substituent is positioned on a nitrogen of 2-pyrazoline. 1-Phenyl-2-pyrazoline belongs to the class of organic compounds known as phenylpyrazolines. Phenylpyrazolines are compounds containing a phenylpyrazoline skeleton, which consists of a pyrazoline bound to a phenyl group. 1-Phenyl-2-pyrazoline is one of several structural isomers of phenylpyrazoline wherein the phenyl group is substituted at different positions of the pyrazoline ring. There are three different isomers of pyrazoline: 1-pyrazoline, 2-pyrazoline and 3-pyrazoline. They differ in the position of the double bond in the pyrazoline ring with 1-pyrazoline having the double bond between N-1 and N-2, in 2-pyrazoline between N-2 and C-3 and in 3-pyrazoline between C-3 and C-4. 1-Phenyl-2-pyrazoline 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 FormulaC9H10N2
Average Molecular Weight146.193
Monoisotopic Molecular Weight146.08439833
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C1CN(N=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-3,5-7H,4,8H2
InChI KeyIUHNMXNPPUIQHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrazoline
  • N-alkylated hydrazone
  • Azacycle
  • Hydrazone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
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Physical Properties
StateNot Available
Experimental Properties
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Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
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Pathways
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Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
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HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID512530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound589611
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available