Showing metabocard for Demethylated antipyrine (BMDB0006240)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:46 UTC
Update Date2020-04-22 15:17:02 UTC
BMDB IDBMDB0006240
Secondary Accession Numbers
  • BMDB06240
Metabolite Identification
Common NameDemethylated antipyrine
DescriptionDemethylated antipyrine 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. Based on a literature review very few articles have been published on Demethylated antipyrine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Phenyl-3-methyl-1H-4,5-dihydropyrazol-5-oneHMDB
1-Phenyl-3-methyl-2-pyrazolin-5-oneHMDB
1-Phenyl-3-methyl-5-oxopyrazoleHMDB
1-Phenyl-3-methyl-5-pyrazolinoneHMDB
1-Phenyl-3-methyl-5-pyrazoloneHMDB
2,4-dihydro-5-Methyl-2-phenyl-3H-pyrazol-3-oneHMDB
3-Methyl-1-phenyl-1H-pyrazol-5-oneHMDB
3-Methyl-1-phenyl-2-pyrazolin-5-oneHMDB
3-Methyl-1-phenyl-2-pyrazoline-5-oneHMDB
3-Methyl-1-phenyl-4,5-dihydropyrazol-5-oneHMDB
3-Methyl-1-phenyl-4,5-dihydropyrazole-5-oneHMDB
3-Methyl-1-phenyl-5-pyrazoloneHMDB
3-Methyl-1-phenylpyrazol-5(4H)-oneHMDB
3-Methyl-1-phenylpyrazolin-5-oneHMDB
5-Methyl-2-phenyl-2H-pyrazol-3(4H)-oneHMDB
5-Methyl-2-phenylpyrazol-3-oneHMDB
EdaraboneHMDB
EdaravoneHMDB
MethylphenylpyrazoloneHMDB
NorantipyrineHMDB
NorphenazoneHMDB
N-Demethylantipyrine, 14C-labeledMeSH, HMDB
N-DemethylantipyrineMeSH, HMDB
Chemical FormulaC10H10N2O
Average Molecular Weight174.1992
Monoisotopic Molecular Weight174.079312952
IUPAC Name5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Traditional Name5-methyl-2-phenyl-1H-pyrazol-3-one
CAS Registry Number89-25-8
SMILES
CC1=CC(=O)N(N1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
InChI KeyKZQYIMCESJLPQH-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
  • Monocyclic benzene moiety
  • Pyrazolinone
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point130 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.59ALOGPS
logP1.28ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)8.27ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.34 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.14 m³·mol⁻¹ChemAxon
Polarizability18.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-e7fde844e072d094e7bfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-ccca975ba1e597027ed5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-96da0ec122d8a8403486View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9500000000-905aac7834f5ebcbec59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-8e7cd9ae2599cec8be88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-dbe1b04ba8ec0bb7b01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-6900000000-e3078766e74d43ea5dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-99e013a33d61f5b2babbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-96887c840d6d9faeba92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-a5215b963ef8a7e94117View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-6c988551b42e630dedc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9600000000-0d26a32aab574f87a282View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-89d891f53ac7bcc51cdbView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006240
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023854
KNApSAcK IDNot Available
Chemspider ID63516
KEGG Compound IDC13008
BioCyc IDNot Available
BiGG ID2299979
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70335
PDB IDNot Available
ChEBI ID31530
References
Synthesis ReferenceRojahn, C. A. 1-Alkyl-3-chloropyrazoles and 1-alkyl-3-pyrazolones. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1922), 55B 2959-71. CODEN: BDCBAD ISSN:0365-9488. CAN 17:6867 AN 1923:6867 CAPLUS
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available