3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid

C11H15F3N4O3S — CID 88658835

IUPAC3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid
SMILESO=C(O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O3S/c12-11(13,14)6-15-10(22)16-8-2-4-18(17-8)3-1-7(19)5-9(20)21/h2,4,7,19H,1,3,5-6H2,(H,20,21)(H2,15,16,17,22)
InChIKeyXUVGJKZBFDGDCJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.96
Rot. Bonds7

About 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid

3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid (PubChem CID 88658835) has the molecular formula C11H15F3N4O3S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid
PubChem CID88658835
Molecular FormulaC11H15F3N4O3S
Molecular Weight340.33 g/mol
Exact Mass340.08
IUPAC Name3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid
SMILESO=C(O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O3S/c12-11(13,14)6-15-10(22)16-8-2-4-18(17-8)3-1-7(19)5-9(20)21/h2,4,7,19H,1,3,5-6H2,(H,20,21)(H2,15,16,17,22)
InChIKeyXUVGJKZBFDGDCJ-UHFFFAOYSA-N
XLogP0.96
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid (CID 88658835) is 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid is O=C(O)CC(O)CCn1ccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid?
The InChIKey is XUVGJKZBFDGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3S/c12-11(13,14)6-15-10(22)16-8-2-4-18(17-8)3-1-7(19)5-9(20)21/h2,4,7,19H,1,3,5-6H2,(H,20,21)(H2,15,16,17,22).
What are the key properties of 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid?
3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid has a molecular weight of 340.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 88658835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).