ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate

C13H17F5N2O2 — CID 58242749

IUPACethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C13H17F5N2O2/c1-5-22-10(21)7-20-9(11(2,3)4)6-8(19-20)12(14,15)13(16,17)18/h6H,5,7H2,1-4H3
InChIKeyFGHAZGJFGSYVBU-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate

ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate (PubChem CID 58242749) has the molecular formula C13H17F5N2O2 and a molecular weight of 328.28 g/mol. Its IUPAC name is ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate
PubChem CID58242749
Molecular FormulaC13H17F5N2O2
Molecular Weight328.28 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C13H17F5N2O2/c1-5-22-10(21)7-20-9(11(2,3)4)6-8(19-20)12(14,15)13(16,17)18/h6H,5,7H2,1-4H3
InChIKeyFGHAZGJFGSYVBU-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.40
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 ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate (CID 58242749) is ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate?
The InChIKey is FGHAZGJFGSYVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5N2O2/c1-5-22-10(21)7-20-9(11(2,3)4)6-8(19-20)12(14,15)13(16,17)18/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate?
ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate has a molecular weight of 328.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 58242749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).