4-Isopropylantipyrine - Moligand™,≥98%(GC) , CAS No.479-92-5

CAS: 479-92-5 Cat. No.: I157630 Molecular Weight: 230.31 Beilstein Registry Number: 24(5)1,408 EC Number: 207-539-2

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

3-Pyrazolin-5-one, 2,3-dimethyl-4-isopropyl-1-phenyl- | 5-24-01-00408 (Beilstein Handbook Reference) | Cibalgina | Isopropyl Phenazone | MLS004773970 | 1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one | Propyphenazonum [INN-Latin] | Epitope ID:124928 |

Storage

Room temperature

Shipped In

Normal

Overview

Product description：

Propyphenazone is a kind of pyrazolone derivatives, anti-inflammatory, analgesic and antipyretic activity.
Propyphenazone analogues are usually as a prodrug, on the basis of the selective inhibition of an enzyme called cyclooxygenase 2 (cox-2).

Specifications

Synonyms

3-Pyrazolin-5-one, 2, 3-dimethyl-4-isopropyl-1-phenyl- | 5-24-01-00408 (Beilstein Handbook Reference) | Cibalgina | Isopropyl Phenazone | MLS004773970 | 1-Phenyl-2, 3-dimethyl-4-isopropyl-3-pyrazolin-5-one | Propyphenazonum [INN-Latin] | Epitope ID:124928 |

Specifications & Purity

Moligand™, ≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488179796
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179796
• Canonical Smiles: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
• IUPAC Name: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
• InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
• Isomeric SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
• RTECS: CD2800000
• Molecular Weight: 230.31
• Beilstein: 24(5)1,408
• Reaxy-Rn: 204533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=204533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• 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
• Molecular Framework: Aromatic heteromonocyclic compounds
• 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
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: pyrazolone

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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Associated Targets(non-human)

Cavia porcellus (23802 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically Insoluble; Degree of Solubility in water: 2.4 g/l 17 °C; Soluble in Ether,Acetone,Ethanol
• Melt Point(°C): 104 °C
• Molecular Weight: 230.310 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 230.142 Da
• Monoisotopic Mass: 230.142 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1