4-bromo-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283500
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(n(ncc1Br)C(CC)C)C(=O)O
• Canonical SMILES: CC(n1ncc(c1C(=O)O)Br)CC
• InChI: InChI=1S/C8H11BrN2O2/c1-3-5(2)11-7(8(12)13)6(9)4-10-11/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: RWRDPCXJERHWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-(sec-butyl)pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805243
• PubChem SID: 180669031
• PubChem CID: 19619908

CALCULATED PROPERTIES

• Acid pKa: 3.1756165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2580619
• LogD (pH = 7.4): -1.4065081
• Log P: 2.0433478
• Molar Refractivity: 63.4093 cm^3
• Polarizability: 19.788755 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%