3-[1-(4-bromophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 142847
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: c1ccc(cc1)c1c(cn(n1)c1ccc(cc1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccccc1)c1ccc(cc1)Br
• InChI: 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)
• InChIKey: LAQITLKSECQDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-bromophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]propanoic acid
• Synonyms: 1-(4-Bromophenyl)-3-phenylpyrazole-4-propionic acid; 1-(4-溴苯基)-3-苯基吡唑-4-丙酸

Database IDs

• CAS Number: 75821-70-4
• MDL Number: MFCD07784414
• PubChem SID: 24884394; 162237073
• PubChem CID: 46783756

CALCULATED PROPERTIES

• Acid pKa: 4.45804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8642552
• LogD (pH = 7.4): 2.1000865
• Log P: 4.9432096
• Molar Refractivity: 92.7153 cm^3
• Polarizability: 37.04893 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H15BrN2O2

DETAILS

Sigma Aldrich - 659029

Packaging
1, 5 g in glass bottle