2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H13F3N4S — CID 79874139

IUPAC2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)c1ccn(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C13H13F3N4S/c1-7(2)9-5-6-20(19-9)12-8(11(17)21)3-4-10(18-12)13(14,15)16/h3-7H,1-2H3,(H2,17,21)
InChIKeyRNEIXXBGAJMQIB-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.04
Rot. Bonds3

About 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79874139) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79874139
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)c1ccn(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C13H13F3N4S/c1-7(2)9-5-6-20(19-9)12-8(11(17)21)3-4-10(18-12)13(14,15)16/h3-7H,1-2H3,(H2,17,21)
InChIKeyRNEIXXBGAJMQIB-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.04
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 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79874139) is 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(C)c1ccn(-c2nc(C(F)(F)F)ccc2C(N)=S)n1.
What is the InChIKey of 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is RNEIXXBGAJMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-7(2)9-5-6-20(19-9)12-8(11(17)21)3-4-10(18-12)13(14,15)16/h3-7H,1-2H3,(H2,17,21).
What are the key properties of 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 314.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79874139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).