ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate

C12H14F5N3O3 — CID 139018145

IUPACethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate
SMILESCCOC(=O)CCC(F)(F)C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H14F5N3O3/c1-2-23-9(21)3-5-11(13,14)10(22)18-8-4-6-20(19-8)7-12(15,16)17/h4,6H,2-3,5,7H2,1H3,(H,18,19,22)
InChIKeyIFVJQUPGVYLGNV-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.36
Rot. Bonds7

About ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate

ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate (PubChem CID 139018145) has the molecular formula C12H14F5N3O3 and a molecular weight of 343.25 g/mol. Its IUPAC name is ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate
PubChem CID139018145
Molecular FormulaC12H14F5N3O3
Molecular Weight343.25 g/mol
Exact Mass343.10
IUPAC Nameethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate
SMILESCCOC(=O)CCC(F)(F)C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H14F5N3O3/c1-2-23-9(21)3-5-11(13,14)10(22)18-8-4-6-20(19-8)7-12(15,16)17/h4,6H,2-3,5,7H2,1H3,(H,18,19,22)
InChIKeyIFVJQUPGVYLGNV-UHFFFAOYSA-N
XLogP2.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate?
The IUPAC name of ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate (CID 139018145) is ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate.
What is the SMILES notation for ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate?
The canonical SMILES for ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate is CCOC(=O)CCC(F)(F)C(=O)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate?
The InChIKey is IFVJQUPGVYLGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5N3O3/c1-2-23-9(21)3-5-11(13,14)10(22)18-8-4-6-20(19-8)7-12(15,16)17/h4,6H,2-3,5,7H2,1H3,(H,18,19,22).
What are the key properties of ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate?
ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate has a molecular weight of 343.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate is sourced from PubChem (CID 139018145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).