1-(2-bromophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124448
• Molecular Formular: C14H10BrN3O2
• Molecular Mass: 332.1521
• Monoisotopic Mass: 330.99563858
• SMILES: n1(c(c(cn1)C(=O)O)n1cccc1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C14H10BrN3O2/c15-11-5-1-2-6-12(11)18-13(17-7-3-4-8-17)10(9-16-18)14(19)20/h1-9H,(H,19,20)
• InChIKey: TYRJDIWBHFATKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218801
• PubChem CID: 51044261

CALCULATED PROPERTIES

• Acid pKa: 3.4358916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6647335
• LogD (pH = 7.4): -0.7465583
• Log P: 2.5733128
• Molar Refractivity: 88.3044 cm^3
• Polarizability: 29.849731 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true