5-[(4-bromo-1H-pyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid

• ChemBase ID: 241150
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: c1(c(cc(o1)Cn1ncc(c1)Br)C)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C10H9BrN2O3/c1-6-2-8(16-9(6)10(14)15)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: WLCLQBADVCRIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
• Synonyms: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD12779155
• PubChem SID: 164297060
• PubChem CID: 61035666

CALCULATED PROPERTIES

• Acid pKa: 2.9818225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43978027
• LogD (pH = 7.4): -1.4319063
• Log P: 1.941782
• Molar Refractivity: 71.7626 cm^3
• Polarizability: 22.55158 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%