5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C12H10F8N4 — CID 123940528

IUPAC5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCCc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1
InChIInChI=1S/C12H10F8N4/c1-3-6-4-24(5-21-6)9-7(11(15,16)17)8(22-23(9)2)10(13,14)12(18,19)20/h4-5H,3H2,1-2H3
InChIKeyLFRMAHXKGJHOPL-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.84
Rot. Bonds3

About 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 123940528) has the molecular formula C12H10F8N4 and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID123940528
Molecular FormulaC12H10F8N4
Molecular Weight362.22 g/mol
Exact Mass362.08
IUPAC Name5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCCc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1
InChIInChI=1S/C12H10F8N4/c1-3-6-4-24(5-21-6)9-7(11(15,16)17)8(22-23(9)2)10(13,14)12(18,19)20/h4-5H,3H2,1-2H3
InChIKeyLFRMAHXKGJHOPL-UHFFFAOYSA-N
XLogP3.84
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.84
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 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 123940528) is 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is CCc1cn(-c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cn1.
What is the InChIKey of 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is LFRMAHXKGJHOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8N4/c1-3-6-4-24(5-21-6)9-7(11(15,16)17)8(22-23(9)2)10(13,14)12(18,19)20/h4-5H,3H2,1-2H3.
What are the key properties of 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 362.22 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123940528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).