5-(3-Methylphenyl)-1h-pyrazole - ≥98% , CAS No.149739-36-6

CAS: 149739-36-6 Cat. No.: M489545 Molecular Weight: 158.20 EC Number: 879-816-1

GRADE & PURITY ≥98%

Synonyms

3-(m-Tolyl)-1H-pyrazole

Storage

Room temperature

Specifications

Synonyms

3-(m-Tolyl)-1H-pyrazole

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199651
• Canonical Smiles: CC1=CC(=CC=C1)C2=CC=NN2
• IUPAC Name: 5-(3-methylphenyl)-1H-pyrazole
• InChIKey: NRWSHDHOQDSARY-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2/c1-8-3-2-4-9(7-8)10-5-6-11-12-10/h2-7H,1H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=CC=C1)C2=CC=NN2
• Molecular Weight: 158.20
• Reaxy-Rn: 21974758
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21974758&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: Toluenes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Toluene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 158.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 158.084 Da
• Monoisotopic Mass: 158.084 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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