4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole

C11H3F17N2 — CID 13286741

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C11H3F17N2/c12-4(13,3-1-29-30-2-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,29,30)
InChIKeyNQDRASINBDLRQZ-UHFFFAOYSA-N
MW486.13 g/mol
LogP5.88
Rot. Bonds7

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole (PubChem CID 13286741) has the molecular formula C11H3F17N2 and a molecular weight of 486.13 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole
PubChem CID13286741
Molecular FormulaC11H3F17N2
Molecular Weight486.13 g/mol
Exact Mass486.00
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C11H3F17N2/c12-4(13,3-1-29-30-2-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,29,30)
InChIKeyNQDRASINBDLRQZ-UHFFFAOYSA-N
XLogP5.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.13
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-propyl-1H-pyrazole
CID 12943708
4-Pentyl-1H-pyrazole
CID 23273417
4-Hexyl-1H-pyrazole
CID 44371494
1H-Pyrazole-4-propanamine
CID 152327
4-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 91351724
4-Heptyl-1H-pyrazole
CID 3082073
4-butyl-1H-pyrazole
CID 11240477
4-Decylpyrazole
CID 129678772
4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
CID 87299095
1H-Pyrazole, 4-(4,4-difluoro-1-cyclohexen-1-yl)-
CID 89962145
4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole
CID 118220537
4-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1H-pyrazole
CID 118675315

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole (CID 13286741) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cn[nH]c1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole?
The InChIKey is NQDRASINBDLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F17N2/c12-4(13,3-1-29-30-2-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,29,30).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole has a molecular weight of 486.13 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-pyrazole is sourced from PubChem (CID 13286741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).