4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole

• ChemBase ID: 93319
• Molecular Formular: C9H4BrF11N2O
• Molecular Mass: 445.0272952
• Monoisotopic Mass: 443.93313518
• SMILES: [nH]1c(c(Br)c(n1)C(C(F)(F)F)(F)OC(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1Br)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H4BrF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23)
• InChIKey: MKQRPWIAPQURGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-methyl-5-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-2H-pyrazole
• Synonyms: 4-Bromo-3-[tetrafluoro-1-(heptafluoropropoxy)ethyl]-5-methylpyrazole

Database IDs

• MDL Number: MFCD00153711
• PubChem SID: 162080004
• PubChem CID: 2736374

CALCULATED PROPERTIES

• Acid pKa: 12.992928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.596755
• LogD (pH = 7.4): 5.5967574
• Log P: 5.5967584
• Molar Refractivity: 59.6029 cm^3
• Polarizability: 21.878542 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant