1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C8H6F8N2 — CID 88529376

IUPAC1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F8N2/c1-3-4(7(11,12)13)5(17-18(3)2)6(9,10)8(14,15)16/h1-2H3
InChIKeyNUIXZHJCXXXUDB-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.40
Rot. Bonds1

About 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 88529376) has the molecular formula C8H6F8N2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID88529376
Molecular FormulaC8H6F8N2
Molecular Weight282.13 g/mol
Exact Mass282.04
IUPAC Name1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F8N2/c1-3-4(7(11,12)13)5(17-18(3)2)6(9,10)8(14,15)16/h1-2H3
InChIKeyNUIXZHJCXXXUDB-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 88529376) is 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is NUIXZHJCXXXUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8N2/c1-3-4(7(11,12)13)5(17-18(3)2)6(9,10)8(14,15)16/h1-2H3.
What are the key properties of 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 282.13 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 88529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).