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

• ChemBase ID: 241152
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: c1(c(oc(c1)Cn1ncc(c1)Br)C)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C10H9BrN2O3/c1-6-9(10(14)15)2-8(16-6)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: LNUKEJXFHDTVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12823035
• PubChem SID: 164297062
• PubChem CID: 61035409

CALCULATED PROPERTIES

• Acid pKa: 4.1313066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4273484
• LogD (pH = 7.4): -1.2675838
• Log P: 1.8117225
• Molar Refractivity: 71.9936 cm^3
• Polarizability: 22.550959 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%