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

C11H15F3N4S — CID 63757064

IUPAC5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C(N)=S
InChIInChI=1S/C11H15F3N4S/c1-6-8(9(15)19)10(17(2)16-6)18(7-3-4-7)5-11(12,13)14/h7H,3-5H2,1-2H3,(H2,15,19)
InChIKeyZYLVOMJNZBZZMX-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.89
Rot. Bonds4

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

5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757064) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757064
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C(N)=S
InChIInChI=1S/C11H15F3N4S/c1-6-8(9(15)19)10(17(2)16-6)18(7-3-4-7)5-11(12,13)14/h7H,3-5H2,1-2H3,(H2,15,19)
InChIKeyZYLVOMJNZBZZMX-UHFFFAOYSA-N
XLogP1.89
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63757064) is 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C(N)=S.
What is the InChIKey of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ZYLVOMJNZBZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-6-8(9(15)19)10(17(2)16-6)18(7-3-4-7)5-11(12,13)14/h7H,3-5H2,1-2H3,(H2,15,19).
What are the key properties of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 292.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).