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

• ChemBase ID: 114961
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: c1(n(nc(c1)c1sc(cc1)Br)C)C(=O)O
• Canonical SMILES: Cn1nc(cc1C(=O)O)c1ccc(s1)Br
• InChI: InChI=1S/C9H7BrN2O2S/c1-12-6(9(13)14)4-5(11-12)7-2-3-8(10)15-7/h2-4H,1H3,(H,13,14)
• InChIKey: CKBFVSWQLFXKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652796
• PubChem SID: 162100287
• PubChem CID: 45496304

CALCULATED PROPERTIES

• Acid pKa: 3.2705529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51180226
• LogD (pH = 7.4): -0.7087418
• Log P: 2.7236621
• Molar Refractivity: 70.5319 cm^3
• Polarizability: 23.82225 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.155

Product Information

• Purity: 95+%