5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C10H15F3N4OS — CID 107479879

IUPAC5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CCO)CC(F)(F)F)c1C(N)=S
InChIInChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(16(2)15-6)17(3-4-18)5-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,19)
InChIKeyYPMJFIFFCHKSIM-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.72
Rot. Bonds5

About 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 107479879) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID107479879
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CCO)CC(F)(F)F)c1C(N)=S
InChIInChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(16(2)15-6)17(3-4-18)5-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,19)
InChIKeyYPMJFIFFCHKSIM-UHFFFAOYSA-N
XLogP0.72
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 107479879) is 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N(CCO)CC(F)(F)F)c1C(N)=S.
What is the InChIKey of 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YPMJFIFFCHKSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(16(2)15-6)17(3-4-18)5-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,19).
What are the key properties of 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 296.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 107479879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).