2-(1H-pyrazol-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 278036
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2cc(C(=O)O)ccn2)nccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-4-10-8(6-7)12-5-1-3-11-12/h1-6H,(H,13,14)
• InChIKey: QHJHUTXUTFOAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11128544
• PubChem SID: 164333946
• PubChem CID: 28375507

CALCULATED PROPERTIES

• Acid pKa: 3.5871856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81739193
• LogD (pH = 7.4): -2.2551231
• Log P: 1.0934323
• Molar Refractivity: 49.8325 cm^3
• Polarizability: 18.217955 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%