3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114958
• Molecular Formular: C8H5BrN2O2S
• Molecular Mass: 273.1065
• Monoisotopic Mass: 271.92551041
• SMILES: c1(cc(n[nH]1)c1sc(cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n[nH]1)c1ccc(s1)Br
• InChI: InChI=1S/C8H5BrN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)
• InChIKey: RZNYNZTTWMRPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(5-bromothiophen-2-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(5-bromo-2-thienyl)-1H-pyrazole-5-carboxylic acid; 3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03030193
• PubChem SID: 162099841
• PubChem CID: 3933236

CALCULATED PROPERTIES

• Acid pKa: 3.4848626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59286374
• LogD (pH = 7.4): -0.77954966
• Log P: 2.599986
• Molar Refractivity: 55.3159 cm^3
• Polarizability: 22.08982 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.774

Product Information

• Purity: 95+%