5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid - ≥97% , CAS No.14678-93-4

CAS: 14678-93-4 Cat. No.: A167362 Molecular Weight: 217.22 EC Number: 622-507-1

GRADE & PURITY ≥97%

Synonyms

F14728 | 5-Amino-1-p-tolyl-1H-pyrazole-4-carboxylic acid | 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid | DTXSID50404251 | 5-Amino-1-(p-tolyl)-1H-pyrazole-4-carboxylic acid | MFCD00973937 | 5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-& | 1H-Pyrazol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F14728 | 5-Amino-1-p-tolyl-1H-pyrazole-4-carboxylic acid | 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid | DTXSID50404251 | 5-Amino-1-(p-tolyl)-1H-pyrazole-4-carboxylic acid | MFCD00973937 | 5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-& | 1H-Pyrazol

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763056
• Canonical Smiles: CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N
• IUPAC Name: 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylic acid
• InChIKey: APMQYFHSZSHAOC-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2/c1-7-2-4-8(5-3-7)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
• Isomeric SMILES: CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N
• WGK Germany: 3
• Molecular Weight: 217.22
• Reaxy-Rn: 614229
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=614229&ln=

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 Toluenes Vinylogous amides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen 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: 217.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.085 Da
• Monoisotopic Mass: 217.085 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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