1-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid - ≥95% , CAS No.957400-47-4

CAS: 957400-47-4 Cat. No.: C1042838 Molecular Weight: 266.68 PubChem CID: 3245945

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OCN2C=CC(=N2)C(=O)O)Cl
• IUPAC Name: 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
• InChIKey: TXMDOVNIJJNEHS-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=C(C=CC(=C1)OCN2C=CC(=N2)C(=O)O)Cl
• PubChem CID: 3245945
• Molecular Weight: 266.68

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: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ether - Phenoxy compound - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Toluene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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: 266.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 266.046 Da
• Monoisotopic Mass: 266.046 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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