2-(1H-pyrazol-5-yl)pyridine hydrochloride

• ChemBase ID: 123582
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: c1([nH]ncc1)c1ncccc1.Cl
• Canonical SMILES: c1ccc(nc1)c1ccn[nH]1.Cl
• InChI: InChI=1S/C8H7N3.ClH/c1-2-5-9-7(3-1)8-4-6-10-11-8;/h1-6H,(H,10,11);1H
• InChIKey: SRAVPKSEWGPPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-5-yl)pyridine hydrochloride
• IUPAC Traditional name: 2-(2H-pyrazol-3-yl)pyridine hydrochloride
• Synonyms: 2-(1H-pyrazol-5-yl)pyridine hydrochloride

Database IDs

• PubChem SID: 162217935
• PubChem CID: 17933334

CALCULATED PROPERTIES

• Acid pKa: 12.741218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0053943
• LogD (pH = 7.4): 1.0127378
• Log P: 1.0128342
• Molar Refractivity: 42.2302 cm^3
• Polarizability: 17.2169 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl