[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid - ≥97% , CAS No.1306739-27-4

CAS: 1306739-27-4 Cat. No.: F1000803 PubChem CID: 26316630

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)CC(=O)O
• IUPAC Name: 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
• InChIKey: PRBHPVHDCGHHJT-UHFFFAOYSA-N
• INCHI: 1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,14H,6H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)CC(=O)O
• PubChem CID: 26316630

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: Fluorobenzenes Pyrazolones Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organofluoride - 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: 250.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 250.075 Da
• Monoisotopic Mass: 250.075 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 400.000
• 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