1-benzoyl-5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93270
• Molecular Formular: C14H6F10N2O
• Molecular Mass: 408.194272
• Monoisotopic Mass: 408.03204502
• SMILES: O=C(c1ccccc1)n1c(cc(n1)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H6F10N2O/c15-11(16,13(20,21)14(22,23)24)9-6-8(12(17,18)19)25-26(9)10(27)7-4-2-1-3-5-7/h1-6H
• InChIKey: ONXMWQLGCPIQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-benzoyl-5-(heptafluoropropyl)-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Benzoyl-5(3)-heptafluoropropyl)-3(5)-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD00153648
• PubChem SID: 162079955
• PubChem CID: 2735985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.914247
• LogD (pH = 7.4): 4.914247
• Log P: 4.914247
• Molar Refractivity: 70.4751 cm^3
• Polarizability: 24.946424 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant