4-(3-fluorophenyl)-1H-pyrazole

• ChemBase ID: 814256
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: [nH]1ncc(c1)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H7FN2/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• InChIKey: LKGNDTNLNLHLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(3-fluorophenyl)-1H-pyrazole
• Synonyms: 4-(3-fluorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 1196145-51-3

CALCULATED PROPERTIES

• Acid pKa: 14.501352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0672748
• LogD (pH = 7.4): 2.067356
• Log P: 2.067357
• Molar Refractivity: 45.098 cm^3
• Polarizability: 17.733002 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%