3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 235924
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: N1(C(CC(=N1)Br)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CC(=NN1c1ccc(cc1)C)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-7-2-4-8(5-3-7)14-9(11(15)16)6-10(12)13-14/h2-5,9H,6H2,1H3,(H,15,16)
• InChIKey: LIYBPGOEFAXPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(4-methylphenyl)-3,4-dihydropyrazole-3-carboxylic acid
• Synonyms: 3-bromo-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22369802
• PubChem SID: 164291834
• PubChem CID: 71755600

CALCULATED PROPERTIES

• Acid pKa: 3.2064443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4803838
• LogD (pH = 7.4): -0.683
• Log P: 2.6001806
• Molar Refractivity: 73.6555 cm^3
• Polarizability: 23.945297 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%