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

• ChemBase ID: 15530
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1(ccccn1)c1cn[nH]c1
• Canonical SMILES: c1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C8H7N3/c1-2-4-9-8(3-1)7-5-10-11-6-7/h1-6H,(H,10,11)
• InChIKey: ZXOXPYYAVFDCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)pyridine
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)pyridine
• Synonyms: 2-(1H-Pyrazol-4-yl)pyridine; 4-(Pyridin-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 439106-75-9
• MDL Number: MFCD02579318
• PubChem SID: 160978837
• PubChem CID: 3578981

CALCULATED PROPERTIES

• Acid pKa: 13.54281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.086628
• LogD (pH = 7.4): 1.092754
• Log P: 1.092833
• Molar Refractivity: 42.3527 cm^3
• Polarizability: 17.224548 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%