methyl 1-(4-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate - ≥95% , CAS No.1007073-76-8

CAS: 1007073-76-8 Cat. No.: M958342 Molecular Weight: 236.2 PubChem CID: 1490785

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=O)N(N1)C2=CC=C(C=C2)F
• IUPAC Name: methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
• InChIKey: UQWJQRBYNJRULD-UHFFFAOYSA-N
• INCHI: 1S/C11H9FN2O3/c1-17-11(16)9-6-10(15)14(13-9)8-4-2-7(12)3-5-8/h2-6,13H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=O)N(N1)C2=CC=C(C=C2)F
• PubChem CID: 1490785
• Molecular Weight: 236.2

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: Pyrazole carboxylic acids and derivatives Fluorobenzenes Pyrazolones Aryl fluorides Vinylogous amides Heteroaromatic compounds Methyl esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Benzenoid - Pyrazolinone - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 236.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 236.06 Da
• Monoisotopic Mass: 236.06 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 362.000
• 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