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

• ChemBase ID: 278055
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(cn(nc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-5-11-12(6-7)8-3-1-2-4-10-8/h1-6H,(H,13,14)
• InChIKey: KQBNORAXWCYKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08273467
• PubChem SID: 164333965
• PubChem CID: 8027170

CALCULATED PROPERTIES

• Acid pKa: 3.430191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9838174
• LogD (pH = 7.4): -2.3066895
• Log P: 0.92594486
• Molar Refractivity: 49.8325 cm^3
• Polarizability: 18.221289 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%