4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C23H20F3N3O2S — CID 2716873

IUPAC4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCCOc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C23H20F3N3O2S/c1-3-30-17-9-5-15(6-10-17)19-14-32-22(27-19)29-20(13-21(28-29)23(24,25)26)16-7-11-18(12-8-16)31-4-2/h5-14H,3-4H2,1-2H3
InChIKeyKPTVPPLUHUDLHM-UHFFFAOYSA-N
MW459.49 g/mol
LogP6.48
Rot. Bonds7

About 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 2716873) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID2716873
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESCCOc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C23H20F3N3O2S/c1-3-30-17-9-5-15(6-10-17)19-14-32-22(27-19)29-20(13-21(28-29)23(24,25)26)16-7-11-18(12-8-16)31-4-2/h5-14H,3-4H2,1-2H3
InChIKeyKPTVPPLUHUDLHM-UHFFFAOYSA-N
XLogP6.48
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 2716873) is 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is CCOc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is KPTVPPLUHUDLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-3-30-17-9-5-15(6-10-17)19-14-32-22(27-19)29-20(13-21(28-29)23(24,25)26)16-7-11-18(12-8-16)31-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 459.49 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 2716873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).