5-phenyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 258858
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: n1(nc(cc1c1ccccc1)C(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)c1nn(c(c1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C15H11N3O2/c19-15(20)12-10-13(11-6-2-1-3-7-11)18(17-12)14-8-4-5-9-16-14/h1-10H,(H,19,20)
• InChIKey: KMSCSNRWOVXRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1-(pyridin-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 5-phenyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09808578
• PubChem SID: 164314768
• PubChem CID: 20116348

CALCULATED PROPERTIES

• Acid pKa: 3.1804209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72670025
• LogD (pH = 7.4): -0.4065623
• Log P: 2.8874135
• Molar Refractivity: 74.4742 cm^3
• Polarizability: 29.11909 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%