ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate

C13H19F3N4O3S — CID 54055024

IUPACethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O3S/c1-2-23-11(22)7-9(21)3-5-20-6-4-10(19-20)18-12(24)17-8-13(14,15)16/h4,6,9,21H,2-3,5,7-8H2,1H3,(H2,17,18,19,24)
InChIKeyLVQGIBWIURAFPA-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.44
Rot. Bonds8

About ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate

ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate (PubChem CID 54055024) has the molecular formula C13H19F3N4O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
PubChem CID54055024
Molecular FormulaC13H19F3N4O3S
Molecular Weight368.38 g/mol
Exact Mass368.11
IUPAC Nameethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O3S/c1-2-23-11(22)7-9(21)3-5-20-6-4-10(19-20)18-12(24)17-8-13(14,15)16/h4,6,9,21H,2-3,5,7-8H2,1H3,(H2,17,18,19,24)
InChIKeyLVQGIBWIURAFPA-UHFFFAOYSA-N
XLogP1.44
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate (CID 54055024) is ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate is CCOC(=O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The InChIKey is LVQGIBWIURAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3S/c1-2-23-11(22)7-9(21)3-5-20-6-4-10(19-20)18-12(24)17-8-13(14,15)16/h4,6,9,21H,2-3,5,7-8H2,1H3,(H2,17,18,19,24).
What are the key properties of ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate has a molecular weight of 368.38 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 54055024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).