2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H11F3N4OS — CID 116801325

IUPAC2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCn1cc(Oc2nc(C(F)(F)F)ccc2C(N)=S)cn1
InChIInChI=1S/C12H11F3N4OS/c1-2-19-6-7(5-17-19)20-11-8(10(16)21)3-4-9(18-11)12(13,14)15/h3-6H,2H2,1H3,(H2,16,21)
InChIKeyQPKXWTMDPSLJMF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.74
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 116801325) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID116801325
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCn1cc(Oc2nc(C(F)(F)F)ccc2C(N)=S)cn1
InChIInChI=1S/C12H11F3N4OS/c1-2-19-6-7(5-17-19)20-11-8(10(16)21)3-4-9(18-11)12(13,14)15/h3-6H,2H2,1H3,(H2,16,21)
InChIKeyQPKXWTMDPSLJMF-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carboxamide
CID 116792710
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbothioamide
CID 116801318
2-(2-hydroxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877386
4-(1-ethylpyrazol-4-yl)oxypyridine-2-carbothioamide
CID 116801295
6-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carbothioamide
CID 79877729
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877115
4-(1-ethylpyrazol-4-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 116801309
3-(1-ethylpyrazol-4-yl)oxy-5-(trifluoromethyl)aniline
CID 116800265
[4-(1-ethylpyrazol-4-yl)oxy-2-(trifluoromethyl)phenyl]methanol
CID 116801965
2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide
CID 116801312
4-(1-ethylpyrazol-4-yl)oxyaniline
CID 116800266
2-(1-ethylpyrazol-4-yl)oxy-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 116801422

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 116801325) is 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide is CCn1cc(Oc2nc(C(F)(F)F)ccc2C(N)=S)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is QPKXWTMDPSLJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-2-19-6-7(5-17-19)20-11-8(10(16)21)3-4-9(18-11)12(13,14)15/h3-6H,2H2,1H3,(H2,16,21).
What are the key properties of 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 316.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 116801325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).