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

• ChemBase ID: 15531
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1cc(ccn1)c1cn[nH]c1
• Canonical SMILES: n1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-5-10-11-6-8/h1-6H,(H,10,11)
• InChIKey: TZDKFMFJVGNYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19959-71-8
• MDL Number: MFCD00480339
• PubChem SID: 160978838
• PubChem CID: 1417890

CALCULATED PROPERTIES

• Acid pKa: 14.489323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67436963
• LogD (pH = 7.4): 0.70655274
• Log P: 0.70698273
• Molar Refractivity: 42.7247 cm^3
• Polarizability: 17.218258 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-198°C

Safety Information

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

Product Information

• Purity: 98%