1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole

C21H11ClF6N2S — CID 59632611

IUPAC1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole
SMILESFC(F)(F)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIInChI=1S/C21H11ClF6N2S/c22-15-6-1-2-7-16(15)30-17(10-19(29-30)21(26,27)28)18-9-13(11-31-18)12-4-3-5-14(8-12)20(23,24)25/h1-11H
InChIKeyPRBFFAJAUWLJGE-UHFFFAOYSA-N
MW472.84 g/mol
LogP7.96
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole

1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole (PubChem CID 59632611) has the molecular formula C21H11ClF6N2S and a molecular weight of 472.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole
PubChem CID59632611
Molecular FormulaC21H11ClF6N2S
Molecular Weight472.84 g/mol
Exact Mass472.02
IUPAC Name1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole
SMILESFC(F)(F)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIInChI=1S/C21H11ClF6N2S/c22-15-6-1-2-7-16(15)30-17(10-19(29-30)21(26,27)28)18-9-13(11-31-18)12-4-3-5-14(8-12)20(23,24)25/h1-11H
InChIKeyPRBFFAJAUWLJGE-UHFFFAOYSA-N
XLogP7.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.84
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole (CID 59632611) is 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole is FC(F)(F)c1cccc(-c2csc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole?
The InChIKey is PRBFFAJAUWLJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6N2S/c22-15-6-1-2-7-16(15)30-17(10-19(29-30)21(26,27)28)18-9-13(11-31-18)12-4-3-5-14(8-12)20(23,24)25/h1-11H.
What are the key properties of 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole?
1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole has a molecular weight of 472.84 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole is sourced from PubChem (CID 59632611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).