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

C17H14F3N3O3S — CID 66939232

IUPACethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(O)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-6-21-23(7-11)8-15-22-14(9-27-15)10-3-12(17(18,19)20)5-13(24)4-10/h3-7,9,24H,2,8H2,1H3
InChIKeyODZYDCBOCMMDAW-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.96
Rot. Bonds5

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

ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 66939232) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID66939232
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Nameethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(O)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-6-21-23(7-11)8-15-22-14(9-27-15)10-3-12(17(18,19)20)5-13(24)4-10/h3-7,9,24H,2,8H2,1H3
InChIKeyODZYDCBOCMMDAW-UHFFFAOYSA-N
XLogP3.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939534
ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 70794101
ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939083
ethyl 1-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939281
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939493
ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127933
ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127956
ethyl 1-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127819
ethyl 1-[[4-[3-[(2-methoxyacetyl)amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127684
ethyl 1-[[4-(3-propoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127597
ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127475
1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol
CID 89139097

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 66939232) is ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(O)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is ODZYDCBOCMMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-6-21-23(7-11)8-15-22-14(9-27-15)10-3-12(17(18,19)20)5-13(24)4-10/h3-7,9,24H,2,8H2,1H3.
What are the key properties of ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66939232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).