methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate , CAS No.318234-06-9

CAS: 318234-06-9 Cat. No.: M1006067 Molecular Weight: 354.43 PubChem CID: 2763769

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)C2=CC=CC=C2)CO)SC3=CC=CC=C3C(=O)OC
• IUPAC Name: methyl 2-[4-(hydroxymethyl)-2-methyl-5-phenylpyrazol-3-yl]sulfanylbenzoate
• InChIKey: JTIKWIDDNYIGJN-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O3S/c1-21-18(25-16-11-7-6-10-14(16)19(23)24-2)15(12-22)17(20-21)13-8-4-3-5-9-13/h3-11,22H,12H2,1-2H3
• Isomeric SMILES: CN1C(=C(C(=N1)C2=CC=CC=C2)CO)SC3=CC=CC=C3C(=O)OC
• PubChem CID: 2763769
• Molecular Weight: 354.43

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: Diarylthioethers Benzoic acid esters O-sulfanylbenzoic acids and derivatives Thiophenol ethers Benzoyl derivatives Vinylogous thioesters Heteroaromatic compounds Methyl esters Azacyclic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Primary alcohols Hydrocarbon derivatives Organic oxides Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Diarylthioether - Benzoate ester - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - Monocyclic benzene moiety - Vinylogous thioester - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Sulfenyl compound - Thioether - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Alcohol - Primary alcohol - Organic oxide - Organopnictogen compound - Organic oxygen 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: 354.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 354.104 Da
• Monoisotopic Mass: 354.104 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 444.000
• 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