2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate

C16H11ClF3N3O2S — CID 86884798

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C16H11ClF3N3O2S/c17-11-4-2-1-3-10(11)14-22-12(8-26-14)15(24)25-6-5-9-7-21-23-13(9)16(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZCLZYXJNCOLHTG-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.60
Rot. Bonds5

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 86884798) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID86884798
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C16H11ClF3N3O2S/c17-11-4-2-1-3-10(11)14-22-12(8-26-14)15(24)25-6-5-9-7-21-23-13(9)16(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZCLZYXJNCOLHTG-UHFFFAOYSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 86884798) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate is O=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZCLZYXJNCOLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-11-4-2-1-3-10(11)14-22-12(8-26-14)15(24)25-6-5-9-7-21-23-13(9)16(18,19)20/h1-4,7-8H,5-6H2,(H,21,23).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 401.80 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86884798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).