2-(4-bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 278220
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(ncc(c1C)Br)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1ncc(c1C)Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4-6(8)3-9-10(4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)
• InChIKey: RQEJWQWOMHSIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-bromo-5-methylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03419637
• PubChem SID: 164334130
• PubChem CID: 25247399

CALCULATED PROPERTIES

• Acid pKa: 2.765923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3273557
• LogD (pH = 7.4): -2.0861826
• Log P: 1.1483638
• Molar Refractivity: 58.3124 cm^3
• Polarizability: 18.011686 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%