3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole

C12H7F3N2S — CID 57349814

IUPAC3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(-c2csc3ccccc23)n[nH]1
InChIInChI=1S/C12H7F3N2S/c13-12(14,15)11-5-9(16-17-11)8-6-18-10-4-2-1-3-7(8)10/h1-6H,(H,16,17)
InChIKeyWDLGSQHXXWUKNJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP4.31
Rot. Bonds1

About 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole

3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 57349814) has the molecular formula C12H7F3N2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID57349814
Molecular FormulaC12H7F3N2S
Molecular Weight268.26 g/mol
Exact Mass268.03
IUPAC Name3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(-c2csc3ccccc23)n[nH]1
InChIInChI=1S/C12H7F3N2S/c13-12(14,15)11-5-9(16-17-11)8-6-18-10-4-2-1-3-7(8)10/h1-6H,(H,16,17)
InChIKeyWDLGSQHXXWUKNJ-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 57349814) is 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(-c2csc3ccccc23)n[nH]1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is WDLGSQHXXWUKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2S/c13-12(14,15)11-5-9(16-17-11)8-6-18-10-4-2-1-3-7(8)10/h1-6H,(H,16,17).
What are the key properties of 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole?
3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 268.26 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 57349814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).