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

• ChemBase ID: 241154
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: c1(cc(oc1C)C(=O)O)Cn1ncc(c1)Br
• Canonical SMILES: Cc1oc(cc1Cn1cc(cn1)Br)C(=O)O
• InChI: InChI=1S/C10H9BrN2O3/c1-6-7(2-9(16-6)10(14)15)4-13-5-8(11)3-12-13/h2-3,5H,4H2,1H3,(H,14,15)
• InChIKey: SZGFEAKKWQVAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16729982
• PubChem SID: 164297064
• PubChem CID: 62273980

CALCULATED PROPERTIES

• Acid pKa: 3.1611814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5063244
• LogD (pH = 7.4): -1.6410596
• Log P: 1.7200922
• Molar Refractivity: 71.9936 cm^3
• Polarizability: 22.550873 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%