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

• ChemBase ID: 114986
• Molecular Formular: C10H6Br2N2O2
• Molecular Mass: 345.97484
• Monoisotopic Mass: 343.87960144
• SMILES: c1(c(c(n[nH]1)c1cc(Br)ccc1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C10H6Br2N2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
• InChIKey: YBUOXRNTRKZZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652810
• PubChem SID: 162099716
• PubChem CID: 45496321

CALCULATED PROPERTIES

• Acid pKa: 3.386044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3230615
• LogD (pH = 7.4): 0.02012408
• Log P: 3.4255948
• Molar Refractivity: 66.8889 cm^3
• Polarizability: 26.261131 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.69

Product Information

• Purity: 95+%