4-(1H-pyrazol-3-yl)pyridine

• ChemBase ID: 123095
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: n1c(cc[nH]1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C8H7N3/c1-4-9-5-2-7(1)8-3-6-10-11-8/h1-6H,(H,10,11)
• InChIKey: FEBRHATXLQPYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17784-60-0
• MDL Number: MFCD09860570; MFCD00115150
• PubChem SID: 162217448
• PubChem CID: 16412755

CALCULATED PROPERTIES

• Acid pKa: 14.760998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0823907
• LogD (pH = 7.4): 1.0926996
• Log P: 1.092833
• Molar Refractivity: 42.3527 cm^3
• Polarizability: 17.21813 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%; 98%