5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine

C22H17ClF3N3S2 — CID 68655552

IUPAC5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine
SMILESCCSc1ncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C22H17ClF3N3S2/c1-3-30-21-13(2)10-14(12-27-21)18-8-9-19(31-18)17-11-20(22(24,25)26)28-29(17)16-7-5-4-6-15(16)23/h4-12H,3H2,1-2H3
InChIKeyWZRFAGYAWFBEGR-UHFFFAOYSA-N
MW479.98 g/mol
LogP7.76
Rot. Bonds5

About 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine

5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine (PubChem CID 68655552) has the molecular formula C22H17ClF3N3S2 and a molecular weight of 479.98 g/mol. Its IUPAC name is 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine.

Molecular Properties

Compound Name5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine
PubChem CID68655552
Molecular FormulaC22H17ClF3N3S2
Molecular Weight479.98 g/mol
Exact Mass479.05
IUPAC Name5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine
SMILESCCSc1ncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1C
InChIInChI=1S/C22H17ClF3N3S2/c1-3-30-21-13(2)10-14(12-27-21)18-8-9-19(31-18)17-11-20(22(24,25)26)28-29(17)16-7-5-4-6-15(16)23/h4-12H,3H2,1-2H3
InChIKeyWZRFAGYAWFBEGR-UHFFFAOYSA-N
XLogP7.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine?
The IUPAC name of 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine (CID 68655552) is 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine.
What is the SMILES notation for 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine?
The canonical SMILES for 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine is CCSc1ncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1C.
What is the InChIKey of 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine?
The InChIKey is WZRFAGYAWFBEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3S2/c1-3-30-21-13(2)10-14(12-27-21)18-8-9-19(31-18)17-11-20(22(24,25)26)28-29(17)16-7-5-4-6-15(16)23/h4-12H,3H2,1-2H3.
What are the key properties of 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine?
5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine has a molecular weight of 479.98 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-2-ethylsulfanyl-3-methylpyridine is sourced from PubChem (CID 68655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).