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

• ChemBase ID: 54159
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: c1(c2ccc(cc2)F)cn[nH]c1
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C9H7FN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• InChIKey: ODQIVMKWVSKSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204384-26-9
• MDL Number: MFCD12131135
• PubChem SID: 162058922
• PubChem CID: 15376482

CALCULATED PROPERTIES

• Acid pKa: 14.65854
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0672736
• LogD (pH = 7.4): 2.067356
• Log P: 2.067357
• Molar Refractivity: 45.098 cm^3
• Polarizability: 17.7302 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+; 98%