4-bromo-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114992
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: c1(c(c(n[nH]1)c1cc(OC)ccc1)Br)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C11H9BrN2O3/c1-17-7-4-2-3-6(5-7)9-8(12)10(11(15)16)14-13-9/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: MTKDHGBPJVRLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652813
• PubChem SID: 162100276
• PubChem CID: 45496327

CALCULATED PROPERTIES

• Acid pKa: 3.385909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39659765
• LogD (pH = 7.4): -0.9062511
• Log P: 2.4991708
• Molar Refractivity: 65.7293 cm^3
• Polarizability: 25.800303 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.848

Product Information

• Purity: 95+%