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

C17H14F3N3O2S — CID 10271183

IUPACethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-15(24)13-8-21-23(10(13)2)16-22-14(9-26-16)11-5-4-6-12(7-11)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyIONHQQHBLLVFLQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.50
Rot. Bonds4

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

ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (PubChem CID 10271183) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
PubChem CID10271183
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-15(24)13-8-21-23(10(13)2)16-22-14(9-26-16)11-5-4-6-12(7-11)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyIONHQQHBLLVFLQ-UHFFFAOYSA-N
XLogP4.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (CID 10271183) is ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is IONHQQHBLLVFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-3-25-15(24)13-8-21-23(10(13)2)16-22-14(9-26-16)11-5-4-6-12(7-11)17(18,19)20/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 10271183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).