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

• ChemBase ID: 14950
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(nc(c(c1C)Br)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: QTOFWFGESPQEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074433
• PubChem SID: 160978257
• PubChem CID: 1096335

CALCULATED PROPERTIES

• Acid pKa: 3.326111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0744497
• LogD (pH = 7.4): -2.2319155
• Log P: 0.8013552
• Molar Refractivity: 63.1094 cm^3
• Polarizability: 19.733517 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.788
• Hydrophobicity(logP): 1.498

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%