3-Phenyl-1H-pyrazole-4-carboxaldehyde - ≥97% , CAS No.26033-20-5

CAS: 26033-20-5 Cat. No.: P123193 Molecular Weight: 172.18 EC Number: 632-673-7

GRADE & PURITY ≥97%

Synonyms

3-Phenylpyrazole-4-carbaldehyde

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-Phenylpyrazole-4-carbaldehyde

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758340
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758340
• Canonical Smiles: C1=CC=C(C=C1)C2=C(C=NN2)C=O
• IUPAC Name: 5-phenyl-1H-pyrazole-4-carbaldehyde
• InChIKey: OCCFXKQCKSLEII-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(C=NN2)C=O
• WGK Germany: 3
• Molecular Weight: 172.18
• Reaxy-Rn: 10530596
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10530596&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: Aryl-aldehydes Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 142-147°C
• Molecular Weight: 172.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.064 Da
• Monoisotopic Mass: 172.064 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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