3-(difluoromethyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 97708
• Molecular Formular: C10H8F2N2
• Molecular Mass: 194.1807264
• Monoisotopic Mass: 194.06555471
• SMILES: [nH]1nc(cc1c1ccccc1)C(F)F
• Canonical SMILES: FC(c1cc([nH]n1)c1ccccc1)F
• InChI: InChI=1S/C10H8F2N2/c11-10(12)9-6-8(13-14-9)7-4-2-1-3-5-7/h1-6,10H,(H,13,14)
• InChIKey: XLSJJOUDHYYMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(difluoromethyl)-5-phenyl-1H-pyrazole
• Synonyms: 3-Difluoromethyl-5-phenylpyrazole

Database IDs

• MDL Number: MFCD04039285
• PubChem SID: 162084271
• PubChem CID: 872116

CALCULATED PROPERTIES

• Acid pKa: 13.018053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3906937
• LogD (pH = 7.4): 2.3906994
• Log P: 2.3907003
• Molar Refractivity: 49.4894 cm^3
• Polarizability: 19.294138 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant