(5-(p-Tolyl)-1H-pyrazol-3-yl)methanol , CAS No.724743-26-4

CAS: 724743-26-4 Cat. No.: P1242916 Molecular Weight: 188.23

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NNC(=C2)CO
• IUPAC Name: [3-(4-methylphenyl)-1H-pyrazol-5-yl]methanol
• InChIKey: OGVYYAYZUPLLHK-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O/c1-8-2-4-9(5-3-8)11-6-10(7-14)12-13-11/h2-6,14H,7H2,1H3,(H,12,13)
• Molecular Weight: 188.23

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 Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Organopnictogen compound - Primary alcohol - 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

Chemical and Physical Properties

• Molecular Weight: 188.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 188.095 Da
• Monoisotopic Mass: 188.095 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 14
• 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