5-[(4-bromo-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283673
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: n1(ncc(c1)Br)Cc1sc(C(=O)O)cc1
• Canonical SMILES: Brc1cnn(c1)Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C9H7BrN2O2S/c10-6-3-11-12(4-6)5-7-1-2-8(15-7)9(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: OZQLICWNCHLCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-bromopyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804694
• PubChem SID: 180669204
• PubChem CID: 19620503

CALCULATED PROPERTIES

• Acid pKa: 3.3561523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4649545
• LogD (pH = 7.4): -0.81704295
• Log P: 2.5972352
• Molar Refractivity: 71.127 cm^3
• Polarizability: 22.582146 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%