4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

• ChemBase ID: 5462
• Molecular Formular: C14H10FN3
• Molecular Mass: 239.2477032
• Monoisotopic Mass: 239.08587556
• SMILES: c1nccc(c1)c1c[nH]nc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1c1ccncc1
• InChI: InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
• InChIKey: BILJSHVAAVZERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
• Synonyms: 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE

Database IDs

• PubChem SID: 99444300; 160968890
• PubChem CID: 12106168

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8598402
• LogD (pH = 7.4): 2.8824623
• Log P: 2.8827603
• Molar Refractivity: 67.7053 cm^3
• Polarizability: 27.825798 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -3.43
• Solubility (Water): 8.89e-02 g/l

DETAILS

DrugBank - DB07829

Drug information: experimental