4-{[4-Amino-3-(trifluoromethyl)-1H-pyrazol-1-YL]methyl}benzoic acid , CAS No.1006433-86-8

CAS: 1006433-86-8 Cat. No.: A1296591 Molecular Weight: 285.22

Storage

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN2C=C(C(=N2)C(F)(F)F)N)C(=O)O
• IUPAC Name: 4-[[4-amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
• InChIKey: CNLRVYWKGPRVJM-UHFFFAOYSA-N
• INCHI: 1S/C12H10F3N3O2/c13-12(14,15)10-9(16)6-18(17-10)5-7-1-3-8(4-2-7)11(19)20/h1-4,6H,5,16H2,(H,19,20)
• Molecular Weight: 285.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Pyrazoles Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Azole - Pyrazole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 285.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 285.073 Da
• Monoisotopic Mass: 285.073 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 356.000
• 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