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

C17H13ClF3N3O3S — CID 60541856

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClF3N3O3S/c18-11-1-3-12(4-2-11)27-8-14-23-13(9-28-14)16(25)26-6-5-10-7-22-24-15(10)17(19,20)21/h1-4,7,9H,5-6,8H2,(H,22,24)
InChIKeyUGDTZAANWGFDEQ-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.52
Rot. Bonds7

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

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 60541856) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID60541856
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClF3N3O3S/c18-11-1-3-12(4-2-11)27-8-14-23-13(9-28-14)16(25)26-6-5-10-7-22-24-15(10)17(19,20)21/h1-4,7,9H,5-6,8H2,(H,22,24)
InChIKeyUGDTZAANWGFDEQ-UHFFFAOYSA-N
XLogP4.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 60541856) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate is O=C(OCCc1cn[nH]c1C(F)(F)F)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UGDTZAANWGFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c18-11-1-3-12(4-2-11)27-8-14-23-13(9-28-14)16(25)26-6-5-10-7-22-24-15(10)17(19,20)21/h1-4,7,9H,5-6,8H2,(H,22,24).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 431.82 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 60541856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).