4-bromo-3-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114934
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(c(c(n[nH]1)c1c(C)cccc1)Br)C(=O)O
• Canonical SMILES: Cc1ccccc1c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C11H9BrN2O2/c1-6-4-2-3-5-7(6)9-8(12)10(11(15)16)14-13-9/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: IASGRFQFNAVZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652792
• PubChem SID: 162101102
• PubChem CID: 45496293

CALCULATED PROPERTIES

• Acid pKa: 3.3861868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0677142
• LogD (pH = 7.4): -0.23532863
• Log P: 3.1702635
• Molar Refractivity: 64.3073 cm^3
• Polarizability: 24.986681 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.151

Product Information

• Purity: 95+%