1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide

C10H15F3N4OS — CID 55260698

IUPAC1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(17(2)16-6)15-3-4-18-5-10(11,12)13/h15H,3-5H2,1-2H3,(H2,14,19)
InChIKeyAOKUYMVOBZBHGY-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.35
Rot. Bonds6

About 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide (PubChem CID 55260698) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide
PubChem CID55260698
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(17(2)16-6)15-3-4-18-5-10(11,12)13/h15H,3-5H2,1-2H3,(H2,14,19)
InChIKeyAOKUYMVOBZBHGY-UHFFFAOYSA-N
XLogP1.35
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide (CID 55260698) is 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide is Cc1nn(C)c(NCCOCC(F)(F)F)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide?
The InChIKey is AOKUYMVOBZBHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-6-7(8(14)19)9(17(2)16-6)15-3-4-18-5-10(11,12)13/h15H,3-5H2,1-2H3,(H2,14,19).
What are the key properties of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide has a molecular weight of 296.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbothioamide is sourced from PubChem (CID 55260698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).