ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate

C13H19F3N4O4S — CID 88707253

IUPACethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CC(O)CCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O4S/c1-2-24-11(22)7-9(21)3-5-19-6-4-10(18-19)20(25)12(23)17-8-13(14,15)16/h4,6,9,21,25H,2-3,5,7-8H2,1H3,(H,17,23)
InChIKeyCGAUELOEAZQDTE-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.51
Rot. Bonds8

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

ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate (PubChem CID 88707253) has the molecular formula C13H19F3N4O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
PubChem CID88707253
Molecular FormulaC13H19F3N4O4S
Molecular Weight384.38 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CC(O)CCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O4S/c1-2-24-11(22)7-9(21)3-5-19-6-4-10(18-19)20(25)12(23)17-8-13(14,15)16/h4,6,9,21,25H,2-3,5,7-8H2,1H3,(H,17,23)
InChIKeyCGAUELOEAZQDTE-UHFFFAOYSA-N
XLogP1.51
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate (CID 88707253) is ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate is CCOC(=O)CC(O)CCn1ccc(N(S)C(=O)NCC(F)(F)F)n1.
What is the InChIKey of ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The InChIKey is CGAUELOEAZQDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O4S/c1-2-24-11(22)7-9(21)3-5-19-6-4-10(18-19)20(25)12(23)17-8-13(14,15)16/h4,6,9,21,25H,2-3,5,7-8H2,1H3,(H,17,23).
What are the key properties of ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate has a molecular weight of 384.38 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 88707253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).