3-Phenyl-1H-pyrazole - ≥97% , CAS No.2458-26-6

CAS: 2458-26-6 Cat. No.: P124738 Molecular Weight: 144.17 EC Number: 627-985-5

GRADE & PURITY ≥97%

Synonyms

1H-Pyrazole, 3-phenyl- | 3-Phenyl pyrazole | A5050 | AC-23138 | EN300-62492 | J-513034 | STK097634 | 5-phenyl-1H-pyrazole | 3(5)-phenylpyrazole | 3-Phenyl-1H-pyrazole, 97% | 3-Phenylpyrazole | 3-Phenyl-1H-pyrazole # | CL3440 | phenylpyrazole | SY009071 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrazole, 3-phenyl- | 3-Phenyl pyrazole | A5050 | AC-23138 | EN300-62492 | J-513034 | STK097634 | 5-phenyl-1H-pyrazole | 3(5)-phenylpyrazole | 3-Phenyl-1H-pyrazole, 97% | 3-Phenylpyrazole | 3-Phenyl-1H-pyrazole # | CL3440 | phenylpyrazole | SY009071 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182357
• Canonical Smiles: C1=CC=C(C=C1)C2=CC=NN2
• IUPAC Name: 5-phenyl-1H-pyrazole
• InChIKey: OEDUIFSDODUDRK-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=NN2
• WGK Germany: 3
• RTECS: UQ7950000
• Molecular Weight: 144.17
• Reaxy-Rn: 508456
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508456&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: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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: Not available

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)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Scn4a Sodium channel protein type IV alpha subunit (55 Activities)

Discover Target: Scn4a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 314 °C
• Melt Point(°C): 78-82°C
• Molecular Weight: 144.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 144.069 Da
• Monoisotopic Mass: 144.069 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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