1-(4-Bromophenyl)-3-phenylpyrazole-4-propionic acid - ≥97% , CAS No.75821-70-4

CAS: 75821-70-4 Cat. No.: B469645 Summenformel: C₁₈H₁₅BrN₂O₂ Molekulargewicht: 371.23 EG-Nummer: 622-095-3

GRADE & PURITY ≥97%

Synonyms

3-(1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoic acid | 1-(4-Bromophenyl)-3-phenylpyrazol-4-ylpropionic acid | 1-(4-bromophenyl)-3-phenylpyrazole-4-Propanoic acid | 3-(1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoicacid | 3-[1-(4-bromophenyl)-

Storage

Room temperature

Specifications

Synonyme

3-(1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoic acid | 1-(4-Bromophenyl)-3-phenylpyrazol-4-ylpropionic acid | 1-(4-bromophenyl)-3-phenylpyrazole-4-Propanoic acid | 3-(1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoicacid | 3-[1-(4-bromophenyl)-

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)C2=NN(C=C2CCC(=O)O)C3=CC=C(C=C3)Br

IUPAC Name

3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]propanoic acid

InChIKey

LAQITLKSECQDHZ-UHFFFAOYSA-N

INCHI

1S/C18H15BrN2O2/c19-15-7-9-16(10-8-15)21-12-14(6-11-17(22)23)18(20-21)13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)

Isomere SMILES

C1=CC=C(C=C1)C2=NN(C=C2CCC(=O)O)C3=CC=C(C=C3)Br

WGK Deutschland

3

Molekulargewicht

371.23

Reaxy-Rn

11143770

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11143770&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Bromobenzenes Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 371.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 370.032 Da
• Monoisotopic Mass: 370.032 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• 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