1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole

C16H13F3N2S — CID 141085056

IUPAC1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2cccs2)nn1CCc1ccccc1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)15-11-13(14-7-4-10-22-14)20-21(15)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2
InChIKeyPCBQSFPXRPPMFD-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.87
Rot. Bonds4

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

1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 141085056) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID141085056
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2cccs2)nn1CCc1ccccc1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)15-11-13(14-7-4-10-22-14)20-21(15)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2
InChIKeyPCBQSFPXRPPMFD-UHFFFAOYSA-N
XLogP4.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole (CID 141085056) is 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(-c2cccs2)nn1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is PCBQSFPXRPPMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c17-16(18,19)15-11-13(14-7-4-10-22-14)20-21(15)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2.
What are the key properties of 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 322.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-thiophen-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 141085056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).