3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 278261
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1(nc(c(c1C)Br)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: BZLIXBYMKOSUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD04967205
• PubChem SID: 164334171
• PubChem CID: 6457554

CALCULATED PROPERTIES

• Acid pKa: 3.3932047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4459544
• LogD (pH = 7.4): -1.6719536
• Log P: 1.3788929
• Molar Refractivity: 67.6839 cm^3
• Polarizability: 21.530539 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%