ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate

C15H24F3N3O — CID 123821640

IUPACethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate
SMILES[H]/N=C(\OCC)C(CC)n1nc(C(F)(F)F)c(CCC)c1CC
InChIInChI=1S/C15H24F3N3O/c1-5-9-10-11(6-2)21(20-13(10)15(16,17)18)12(7-3)14(19)22-8-4/h12,19H,5-9H2,1-4H3/b19-14-
InChIKeyATUZJNHDONKQKZ-RGEXLXHISA-N
MW319.37 g/mol
LogP4.38
Rot. Bonds7

About ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate

ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate (PubChem CID 123821640) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate.

Molecular Properties

Compound Nameethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate
PubChem CID123821640
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC Nameethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate
SMILES[H]/N=C(\OCC)C(CC)n1nc(C(F)(F)F)c(CCC)c1CC
InChIInChI=1S/C15H24F3N3O/c1-5-9-10-11(6-2)21(20-13(10)15(16,17)18)12(7-3)14(19)22-8-4/h12,19H,5-9H2,1-4H3/b19-14-
InChIKeyATUZJNHDONKQKZ-RGEXLXHISA-N
XLogP4.38
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate?
The IUPAC name of ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate (CID 123821640) is ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate.
What is the SMILES notation for ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate?
The canonical SMILES for ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate is [H]/N=C(\OCC)C(CC)n1nc(C(F)(F)F)c(CCC)c1CC.
What is the InChIKey of ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate?
The InChIKey is ATUZJNHDONKQKZ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H24F3N3O/c1-5-9-10-11(6-2)21(20-13(10)15(16,17)18)12(7-3)14(19)22-8-4/h12,19H,5-9H2,1-4H3/b19-14-.
What are the key properties of ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate?
ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate has a molecular weight of 319.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidate is sourced from PubChem (CID 123821640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).