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

• ChemBase ID: 5572
• Molecular Formular: C14H9F2N3
• Molecular Mass: 257.2381664
• Monoisotopic Mass: 257.07645374
• SMILES: c1cc(ccc1c1c[nH]nc1c1ccnc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F
• InChI: InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
• InChIKey: YJCHZVXSPFPKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
• IUPAC Traditional name: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
• Synonyms: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

Database IDs

• PubChem SID: 99444413; 160969000
• PubChem CID: 42647299

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4193256
• LogD (pH = 7.4): 3.419392
• Log P: 3.419393
• Molar Refractivity: 68.9364 cm^3
• Polarizability: 27.434135 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.0
• Solubility (Water): 2.60e-02 g/l

DETAILS

DrugBank - DB07942

Drug information: experimental