ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

C21H15F6N3O2S — CID 90831906

IUPACethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C=CC=Cc3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2S/c1-2-32-18(31)16-11-28-30(17(16)21(25,26)27)19-29-15(12-33-19)9-4-3-6-13-7-5-8-14(10-13)20(22,23)24/h3-12H,2H2,1H3
InChIKeyPCTYOIWRNWGRCQ-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.27
Rot. Bonds6

About ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (PubChem CID 90831906) has the molecular formula C21H15F6N3O2S and a molecular weight of 487.43 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
PubChem CID90831906
Molecular FormulaC21H15F6N3O2S
Molecular Weight487.43 g/mol
Exact Mass487.08
IUPAC Nameethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C=CC=Cc3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2S/c1-2-32-18(31)16-11-28-30(17(16)21(25,26)27)19-29-15(12-33-19)9-4-3-6-13-7-5-8-14(10-13)20(22,23)24/h3-12H,2H2,1H3
InChIKeyPCTYOIWRNWGRCQ-UHFFFAOYSA-N
XLogP6.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 58127905
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 66939162
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 31971388
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 71568556
ethyl 1-(2-methylimidazo[1,2-a]pyridin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610541
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (CID 90831906) is ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(C=CC=Cc3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is PCTYOIWRNWGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2S/c1-2-32-18(31)16-11-28-30(17(16)21(25,26)27)19-29-15(12-33-19)9-4-3-6-13-7-5-8-14(10-13)20(22,23)24/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 487.43 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 90831906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).