1-(3-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid - ≥95% , CAS No.1177350-90-1

CAS: 1177350-90-1 Cat. No.: M1046913 Peso molecular: 218.2 PubChem CID: 28307317

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)N2C=C(C=N2)C(=O)O
• IUPAC Name: 1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
• InChIKey: LPLVTYKZVAPTED-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O3/c1-16-10-4-2-3-9(5-10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
• Isómeros SMILES: COC1=CC=CC(=C1)N2C=C(C=N2)C(=O)O
• PubChem CID: 28307317
• Peso molecular: 218.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Methoxyanilines Pyrazole carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 218.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 218.069 Da
• Monoisotopic Mass: 218.069 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 260.000
• 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