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

• ChemBase ID: 114990
• Molecular Formular: C8H4Br2N2O2S
• Molecular Mass: 352.00256
• Monoisotopic Mass: 349.83602238
• SMILES: c1(c(c([nH]n1)C(=O)O)Br)c1sc(cc1)Br
• Canonical SMILES: Brc1ccc(s1)c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C8H4Br2N2O2S/c9-4-2-1-3(15-4)6-5(10)7(8(13)14)12-11-6/h1-2H,(H,11,12)(H,13,14)
• InChIKey: CGDCIYIQAIPESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(5-bromothiophen-2-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-(5-bromo-2-thienyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652811
• PubChem SID: 162099718
• PubChem CID: 45496325

CALCULATED PROPERTIES

• Acid pKa: 3.382241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2640158
• LogD (pH = 7.4): -0.034764007
• Log P: 3.368739
• Molar Refractivity: 62.9387 cm^3
• Polarizability: 25.198324 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.531

Product Information

• Purity: 95+%