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

• ChemBase ID: 15534
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: n1ccc(c2ccccc12)c1cn[nH]c1
• Canonical SMILES: n1[nH]cc(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C12H9N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-8H,(H,14,15)
• InChIKey: PJKFKLYKZFIEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 439106-49-7
• MDL Number: MFCD02579321
• PubChem SID: 160978841
• PubChem CID: 4338220

CALCULATED PROPERTIES

• Acid pKa: 14.375511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0713754
• LogD (pH = 7.4): 2.0821702
• Log P: 2.0823097
• Molar Refractivity: 58.8029 cm^3
• Polarizability: 24.852306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C
• Hydrophobicity(logP): 2.211

Safety Information

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

Product Information

• Purity: 95%; 98%