3-(2-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 248885
• Molecular Formular: C15H10BrN3O2
• Molecular Mass: 344.1628
• Monoisotopic Mass: 342.99563858
• SMILES: c1(c(nn(c1)c1ccncc1)c1c(Br)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1Br)c1ccncc1
• InChI: InChI=1S/C15H10BrN3O2/c16-13-4-2-1-3-11(13)14-12(15(20)21)9-19(18-14)10-5-7-17-8-6-10/h1-9H,(H,20,21)
• InChIKey: GLJQPTZVPKDCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304795
• PubChem CID: 43543094

CALCULATED PROPERTIES

• Acid pKa: 2.9416196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0846722
• LogD (pH = 7.4): 1.9247227
• Log P: 2.088114
• Molar Refractivity: 81.906 cm^3
• Polarizability: 32.50315 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%