ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C13H14F8N4 — CID 144695595

IUPACethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCC.Cc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1
InChIInChI=1S/C11H8F8N4.C2H6/c1-5-3-23(4-20-5)8-6(10(14,15)16)7(21-22(8)2)9(12,13)11(17,18)19;1-2/h3-4H,1-2H3;1-2H3
InChIKeyXKGQRYLDLBWIFO-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.61
Rot. Bonds2

About ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 144695595) has the molecular formula C13H14F8N4 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID144695595
Molecular FormulaC13H14F8N4
Molecular Weight378.27 g/mol
Exact Mass378.11
IUPAC Nameethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCC.Cc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1
InChIInChI=1S/C11H8F8N4.C2H6/c1-5-3-23(4-20-5)8-6(10(14,15)16)7(21-22(8)2)9(12,13)11(17,18)19;1-2/h3-4H,1-2H3;1-2H3
InChIKeyXKGQRYLDLBWIFO-UHFFFAOYSA-N
XLogP4.61
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 144695595) is ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is CC.Cc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1.
What is the InChIKey of ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is XKGQRYLDLBWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F8N4.C2H6/c1-5-3-23(4-20-5)8-6(10(14,15)16)7(21-22(8)2)9(12,13)11(17,18)19;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 378.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 144695595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).