1-benzoyl-3,5-bis(heptafluoropropyl)-1H-pyrazole

• ChemBase ID: 93489
• Molecular Formular: C16H6F14N2O
• Molecular Mass: 508.2092848
• Monoisotopic Mass: 508.0256579
• SMILES: O=C(n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(C(F)(F)F)F)(F)F)c1ccccc1
• Canonical SMILES: O=C(n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H6F14N2O/c17-11(18,13(21,22)15(25,26)27)8-6-9(12(19,20)14(23,24)16(28,29)30)32(31-8)10(33)7-4-2-1-3-5-7/h1-6H
• InChIKey: DGBYBXYRVSOLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153642
• PubChem SID: 162080174
• PubChem CID: 2735976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3155327
• LogD (pH = 7.4): 6.3155327
• Log P: 6.3155327
• Molar Refractivity: 79.8111 cm^3
• Polarizability: 28.602423 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant