3-(2-bromophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114063
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(cc(n[nH]1)c1c(Br)cccc1)C(=O)O
• Canonical SMILES: Brc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-4-2-1-3-6(7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: SRHSBISDUVBMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2-bromophenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-bromophenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09749425
• PubChem SID: 162099022
• PubChem CID: 4393209

CALCULATED PROPERTIES

• Log P: 2.6568422
• Molar Refractivity: 59.2661 cm^3
• Polarizability: 23.229954 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4888117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6515528
• LogD (pH = 7.4): -0.72244585

PROPERTIES

Physical Property

• Partition Coefficient: 2.894

Product Information

• Purity: 95+%