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

• ChemBase ID: 241021
• Molecular Formular: C9H7BrN2O3
• Molecular Mass: 271.06748
• Monoisotopic Mass: 269.96400409
• SMILES: c1(cc(oc1)Cn1ncc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1occ(c1)C(=O)O
• InChI: InChI=1S/C9H7BrN2O3/c10-7-2-11-12(3-7)4-8-1-6(5-15-8)9(13)14/h1-3,5H,4H2,(H,13,14)
• InChIKey: XPXBAYSXECXNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16702635
• PubChem SID: 164296931
• PubChem CID: 62268692

CALCULATED PROPERTIES

• Acid pKa: 4.307771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3945709
• LogD (pH = 7.4): -1.3453932
• Log P: 1.6121612
• Molar Refractivity: 66.8439 cm^3
• Polarizability: 20.826187 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%