5-(3-Acetamidophenyl)-1H-pyrazole-3-carboxylic acid - ≥95% , CAS No.1240061-39-5

CAS: 1240061-39-5 Cat. No.: A190252 Molecular Weight: 245.23 PubChem CID: 45036848

GRADE & PURITY ≥95%

Synonyms

1240061-39-5|5-(3-ACETYLAMINOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID|5-(3-acetamidophenyl)-1H-pyrazole-3-carboxylic acid|3-(3-acetamidophenyl)-1H-pyrazole-5-carboxylic acid|DTXSID40661694|AKOS015837747|AKOS025394275|DS-0115|FT-0763667|A890619|5-(3-acetamido

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1240061-39-5 | 5-(3-ACETYLAMINOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID | 5-(3-acetamidophenyl)-1H-pyrazole-3-carboxylic acid | 3-(3-acetamidophenyl)-1H-pyrazole-5-carboxylic acid | DTXSID40661694 | AKOS015837747 | AKOS025394275 | DS-0115 | FT-0763667 | A890619 | 5-(3-acetamido

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=CC(=C1)C2=NNC(=C2)C(=O)O
• IUPAC Name: 3-(3-acetamidophenyl)-1H-pyrazole-5-carboxylic acid
• InChIKey: IDHZYXZLBDSPDE-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O3/c1-7(16)13-9-4-2-3-8(5-9)10-6-11(12(17)18)15-14-10/h2-6H,1H3,(H,13,16)(H,14,15)(H,17,18)
• Isomeric SMILES: CC(=O)NC1=CC=CC(=C1)C2=NNC(=C2)C(=O)O
• PubChem CID: 45036848
• Molecular Weight: 245.23

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: Acetanilides N-acetylarylamines Pyrazole carboxylic acids and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Acetanilide - N-acetylarylamine - Anilide - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - N-arylamide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen 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: 245.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.08 Da
• Monoisotopic Mass: 245.08 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• 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