6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 277118
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1c(n2nccc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-3-1-4-8(11-7)12-6-2-5-10-12/h1-6H,(H,13,14)
• InChIKey: ORABOAXARFWDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(pyrazol-1-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16697745
• PubChem SID: 164333028
• PubChem CID: 54594501

CALCULATED PROPERTIES

• Acid pKa: 3.629002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41302085
• LogD (pH = 7.4): -1.8625338
• Log P: 1.4792826
• Molar Refractivity: 49.4605 cm^3
• Polarizability: 18.223135 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%