4-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)benzoic acid , CAS No.1206970-25-3

CAS: 1206970-25-3 Cat. No.: D947964 Molecular Weight: 259.3 PubChem CID: 53485900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)CCN1C=C(C=N1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzoic acid
• InChIKey: VFHSCQAJPJMUJR-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2/c1-16(2)7-8-17-10-13(9-15-17)11-3-5-12(6-4-11)14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
• Isomeric SMILES: CN(C)CCN1C=C(C=N1)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 53485900
• Molecular Weight: 259.3

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: Benzoic acids Benzoyl derivatives Heteroaromatic compounds Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen 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: 259.300 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 259.132 Da
• Monoisotopic Mass: 259.132 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 301.000
• 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