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

• ChemBase ID: 278292
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(nc(c(c1C)Br)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
• InChIKey: PQWOGJIMXLPNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969789
• PubChem SID: 164334202
• PubChem CID: 17024617

CALCULATED PROPERTIES

• Acid pKa: 3.090126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0671972
• LogD (pH = 7.4): -1.9440215
• Log P: 0.97673637
• Molar Refractivity: 62.9039 cm^3
• Polarizability: 19.732988 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%