5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide

C7H8F3N3S — CID 88533000

IUPAC5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3S/c1-4-5(6(11)14)2-12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H2,11,14)
InChIKeyXDQOZANXKKNCTM-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.39
Rot. Bonds2

About 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide

5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide (PubChem CID 88533000) has the molecular formula C7H8F3N3S and a molecular weight of 223.22 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide
PubChem CID88533000
Molecular FormulaC7H8F3N3S
Molecular Weight223.22 g/mol
Exact Mass223.04
IUPAC Name5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3S/c1-4-5(6(11)14)2-12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H2,11,14)
InChIKeyXDQOZANXKKNCTM-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.39
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 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide (CID 88533000) is 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1CC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide?
The InChIKey is XDQOZANXKKNCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3S/c1-4-5(6(11)14)2-12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H2,11,14).
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide?
5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide has a molecular weight of 223.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 88533000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).