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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:18:41 UTC
Update Date2021-09-26 23:01:42 UTC
HMDB IDHMDB0250308
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile
Description4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H19F3N6O
Average Molecular Weight416.408
Monoisotopic Molecular Weight416.157243745
IUPAC Name4-[1-hydroxy-1-(1,2,3,6-tetrahydropyrazin-1-yl)ethyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Traditional Name4-[1-(3,6-dihydro-2H-pyrazin-1-yl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CAS Registry NumberNot Available
SMILES
CC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F
InChI Identifier
InChI=1S/C20H19F3N6O/c1-19(30,27-9-6-25-7-10-27)28-8-5-17(29-18(28)15(12-24)13-26-29)14-3-2-4-16(11-14)20(21,22)23/h2-6,11,13,30H,7-10H2,1H3
InChI KeyGSQLHOYEWAKULC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Pyrazolopyrimidine
  • Dialkylarylamine
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Orthocarboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Nitrile
  • Carbonitrile
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Imine
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.76ALOGPS
logP2.58ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.66ChemAxon
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.45 m³·mol⁻¹ChemAxon
Polarizability39.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-220.64130932474
DeepCCS[M+Na]+195.80330932474
AllCCS[M+H]+195.632859911
AllCCS[M+H-H2O]+193.032859911
AllCCS[M+NH4]+197.932859911
AllCCS[M+Na]+198.632859911
AllCCS[M-H]-194.432859911
AllCCS[M+Na-2H]-194.132859911
AllCCS[M+HCOO]-193.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrileCC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F3392.6Standard polar33892256
4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrileCC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F2983.0Standard non polar33892256
4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrileCC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F3039.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-015l-7914000000-798a952946a812cf078f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 10V, Negative-QTOFsplash10-014r-0080900000-7944c4cf2f895fdda3322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 20V, Negative-QTOFsplash10-014r-1084900000-d299ee3af6f14a11fcf52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 40V, Negative-QTOFsplash10-000i-4192100000-2c5e1fd7a255eb7a5f972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 10V, Positive-QTOFsplash10-014l-0060900000-be4255db37ae612175a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 20V, Positive-QTOFsplash10-014i-0023900000-83230565025e55f9c2f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile 40V, Positive-QTOFsplash10-0k9x-9453000000-31ac6b561f3340df78012021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID170406
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound196720
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]