1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole

C12H13F3N2S — CID 71508184

IUPAC1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1cccs1
InChIInChI=1S/C12H13F3N2S/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3
InChIKeyLGRBUODIGJUAHZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.39
Rot. Bonds1

About 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 71508184) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID71508184
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1cccs1
InChIInChI=1S/C12H13F3N2S/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3
InChIKeyLGRBUODIGJUAHZ-UHFFFAOYSA-N
XLogP4.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-Methyl-5-(Trifluoromethyl)-1H-Pyrazol-3-Yl]Thiophene-2-Sulfonyl Chloride
CID 2775671
Methyl 4-phenyldiazenyl-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole-1-carbodithioate
CID 339361
1-Methyl-5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 155893904
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 162644500
5-[1-Methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]thiophene-2-sulfonyl chloride
CID 2775673
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
2-[[5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl]methylene]propanedinitrile
CID 2821035
(E)-2-methylsulfonyl-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
CID 5715766
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727429
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727534
1-(4-Chlorophenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812744
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 4076860

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole (CID 71508184) is 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)cc1-c1cccs1.
What is the InChIKey of 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is LGRBUODIGJUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 274.31 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71508184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).