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

• ChemBase ID: 283861
• Molecular Formular: C9H6BrN3O5
• Molecular Mass: 316.06504
• Monoisotopic Mass: 314.94908231
• SMILES: c1(c(cn(n1)Cc1oc(C(=O)O)cc1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(cc1Br)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C9H6BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h1-2,4H,3H2,(H,14,15)
• InChIKey: RLWQKLOXFLKEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253727
• PubChem SID: 180669392
• PubChem CID: 676370

CALCULATED PROPERTIES

• Acid pKa: 3.1390567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26772165
• LogD (pH = 7.4): -1.3889576
• Log P: 2.066604
• Molar Refractivity: 74.3596 cm^3
• Polarizability: 23.003235 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%