3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide

C11H14F3N3S — CID 19616581

IUPAC3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(N)=S
InChIInChI=1S/C11H14F3N3S/c1-6(10(15)18)5-17-8(7-2-3-7)4-9(16-17)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H2,15,18)
InChIKeyJVJRQDVIHPGEPI-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.70
Rot. Bonds4

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide (PubChem CID 19616581) has the molecular formula C11H14F3N3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide
PubChem CID19616581
Molecular FormulaC11H14F3N3S
Molecular Weight277.31 g/mol
Exact Mass277.09
IUPAC Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(N)=S
InChIInChI=1S/C11H14F3N3S/c1-6(10(15)18)5-17-8(7-2-3-7)4-9(16-17)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H2,15,18)
InChIKeyJVJRQDVIHPGEPI-UHFFFAOYSA-N
XLogP2.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide (CID 19616581) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(N)=S.
What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide?
The InChIKey is JVJRQDVIHPGEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-6(10(15)18)5-17-8(7-2-3-7)4-9(16-17)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H2,15,18).
What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide?
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide has a molecular weight of 277.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 19616581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).