1-(4-bromophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257194
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: c1(c(n(nc1)c1ccc(cc1)Br)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C12H11BrN2O2/c1-2-11-10(12(16)17)7-14-15(11)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: RZZQEFGGSVWEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-5-ethylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099613
• PubChem SID: 164313104
• PubChem CID: 28606424

CALCULATED PROPERTIES

• Acid pKa: 3.2463574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96120375
• LogD (pH = 7.4): -0.23196507
• Log P: 3.2074835
• Molar Refractivity: 68.9724 cm^3
• Polarizability: 26.156641 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%