4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase ID: 15537
• Molecular Formular: C17H12N4
• Molecular Mass: 272.30398
• Monoisotopic Mass: 272.1061964
• SMILES: c1(c(n[nH]c1)c1cnccc1)c1c2c(ncc1)cccc2
• Canonical SMILES: c1ccc(cn1)c1n[nH]cc1c1ccnc2c1cccc2
• InChI: InChI=1S/C17H12N4/c1-2-6-16-14(5-1)13(7-9-19-16)15-11-20-21-17(15)12-4-3-8-18-10-12/h1-11H,(H,20,21)
• InChIKey: AOCUYJNCUIRZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC Traditional name: 4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]quinoline
• Synonyms: 4-(3-Pyridin-3-yl-1H-pyrazol-4-yl)quinoline

Database IDs

• MDL Number: MFCD01936757
• PubChem SID: 160978844
• PubChem CID: 4056795

CALCULATED PROPERTIES

• Acid pKa: 14.635282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.873236
• LogD (pH = 7.4): 2.897399
• Log P: 2.8977132
• Molar Refractivity: 81.4102 cm^3
• Polarizability: 35.002335 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%