2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine

• ChemBase ID: 167846
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(ccccn1)C1=NNCC1
• Canonical SMILES: c1ccc(nc1)C1=NNCC1
• InChI: InChI=1S/C8H9N3/c1-2-5-9-7(3-1)8-4-6-10-11-8/h1-3,5,10H,4,6H2
• InChIKey: LOAAGDVVIHEJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine
• Synonyms: 2-(4,5-Dihydro-1H-pyrazol-3-yl)pyridine

Database IDs

• CAS Number: 87748-30-9
• PubChem SID: 162261979
• PubChem CID: 71316258

CALCULATED PROPERTIES

• Acid pKa: 19.908903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57698965
• LogD (pH = 7.4): 0.5772713
• Log P: 0.57727486
• Molar Refractivity: 52.9409 cm^3
• Polarizability: 16.369682 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D453395

2-(4,5-Dihydro-1H-pyrazol-3-yl)pyridine is used as an intermediate in the preparation of cyclopropylpyridine analogues.

REFERENCES

• Al-Khaffaf, S.I. et al.: J. Prakt. Chem., 325, 517 (1983)