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Antipyrine

July 24, 2017
Common Name

Antipyrine Description

An analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29) Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source 1,2-dihydro-1,5-Dimethyl-2-phenyl-3H-pyrazol-3-oneChEBI 2,3-Dimethyl-1-phenyl-5-pyrazoloneChEBI FenazonaChEBI PhenazoneChEBI AnalgesineHMDB AnodyninHMDB AnodynineHMDB AntipirinHMDB AntipyrinHMDB AntipyrinumHMDB AzophenHMDB AzophenumHMDB FenazoneHMDB PhenozoneHMDB PyramidoneMeSH

Chemical Formlia

C11H12N2O Average Molecliar Weight

188.2258 Monoisotopic Molecliar Weight

188.094963016 IUPAC Name

1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one Traditional Name

antipyrine CAS Registry Number

60-80-0 SMILES

CN1N(C(=O)C=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

InChI Key

VEQOALNAAJBPNY-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Azoles Direct Parent

Phenylpyrazoles Alternative Parents

  • Pyrazolones
  • Benzene and substituted derivatives
  • Vinylogous amides
  • Heteroaromatic compounds
  • Lactams
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organooxygen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • 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

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

  • pyrazolone (CHEBI:31225 )

    • Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

    Not Available Application

  • Pharmaceutical

    • Cellliar locations

  • Cytoplasm
  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting Point114 °CNot Available Boiling PointNot AvailableNot Available Water Solubility4.74e+01 g/LNot Available LogP0.38HANSCH,C ET AL. (1995)

    Predicted Properties

    Property Value Source Water Solubility47.4 mg/mLALOGPS logP1.18ALOGPS logP1.22ChemAxon logS-0.6ALOGPS pKa (Strongest Basic)0.37ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area23.55 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity56.42 m3·mol-1ChemAxon Polarizability20.4 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-001a-0900000000-94d2c7fe629bedc897b3View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-ebc5f64904e52ff3d68eView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-602baaec0430c9c48fc7View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-a3fafbc8e8baf10dba96View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-ad19708445bbe9cd2bffView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-052s-2900000000-efb8c895ae384b102f76View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-0a4i-4900000000-80fc3f4f0ffbc6d8c8bbView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-3a2d3f4534b07f6de875View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-dbaaf801a6650b53331bView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-0258999e6a4bf7041deaView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-4b511d8866a35ece5abdView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-0a4s-2900000000-eea7fbb638b6e5146e90View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-0a4i-4900000000-80478740d36be900a6e7View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-01q1-0900000000-e6dcb2d1a0ca860186fbView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-ae7f87ba95e0fc52493eView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-1011-1900000000-a520cee151b2f2b6fcd1View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-000i-0900000000-4fe0a2e33ea5e0c5c876View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-01wb-0900000000-1eaec6590298997b716eView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-000i-0900000000-65a45a9258dc65cd80a4View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Name SMPDB Link KEGG Link Antipyrine Action PathwaySMP00692Not Available

    Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01435

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01435

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01435 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    2121 KEGG Compound ID

    C13244 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Phenazone NuGOwiki Link

    HMDB15503 Metagene Link

    HMDB15503 METLIN ID

    Not Available PubChem Compound

    2206 PDB ID

    Not Available ChEBI ID

    31225

    Product: Tafamidis

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Download (PDF) General References Not Available

    PMID: 26282097

    Last updated on