2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 283584
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(nc(c(c1)Br)C)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(n1cc(c(n1)C)Br)(C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-5-6(9)4-11(10-5)8(2,3)7(12)13/h4H,1-3H3,(H,12,13)
• InChIKey: VGYAOUFBTSUVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-bromo-3-methylpyrazol-1-yl)-2-methylpropanoic acid
• Synonyms: 2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD04967802
• PubChem SID: 180669115
• PubChem CID: 19618576

CALCULATED PROPERTIES

• Acid pKa: 2.942545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88879466
• LogD (pH = 7.4): -1.7157795
• Log P: 1.3182592
• Molar Refractivity: 62.4675 cm^3
• Polarizability: 19.801125 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%