5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole

C13H12F8N4 — CID 91392621

IUPAC5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole
SMILESCCc1cc(C(F)(F)C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C13H12F8N4/c1-2-8-3-10(12(17,18)13(19,20)21)24-25(8)6-7-5-22-23-9(7)4-11(14,15)16/h3,5H,2,4,6H2,1H3,(H,22,23)
InChIKeyYPJXZWFSUJKQNR-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.98
Rot. Bonds5

About 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole

5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole (PubChem CID 91392621) has the molecular formula C13H12F8N4 and a molecular weight of 376.25 g/mol. Its IUPAC name is 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole
PubChem CID91392621
Molecular FormulaC13H12F8N4
Molecular Weight376.25 g/mol
Exact Mass376.09
IUPAC Name5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole
SMILESCCc1cc(C(F)(F)C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C13H12F8N4/c1-2-8-3-10(12(17,18)13(19,20)21)24-25(8)6-7-5-22-23-9(7)4-11(14,15)16/h3,5H,2,4,6H2,1H3,(H,22,23)
InChIKeyYPJXZWFSUJKQNR-UHFFFAOYSA-N
XLogP3.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole?
The IUPAC name of 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole (CID 91392621) is 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole.
What is the SMILES notation for 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole?
The canonical SMILES for 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole is CCc1cc(C(F)(F)C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F.
What is the InChIKey of 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole?
The InChIKey is YPJXZWFSUJKQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8N4/c1-2-8-3-10(12(17,18)13(19,20)21)24-25(8)6-7-5-22-23-9(7)4-11(14,15)16/h3,5H,2,4,6H2,1H3,(H,22,23).
What are the key properties of 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole?
5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole has a molecular weight of 376.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole is sourced from PubChem (CID 91392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).