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

C17H14F3N3O2S — CID 58127933

IUPACethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3ccccc3C(F)(F)F)cs2)c1
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-14(10-26-15)12-5-3-4-6-13(12)17(18,19)20/h3-8,10H,2,9H2,1H3
InChIKeyFSIPWDAWFSGBGA-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.25
Rot. Bonds5

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

ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 58127933) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID58127933
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3ccccc3C(F)(F)F)cs2)c1
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-14(10-26-15)12-5-3-4-6-13(12)17(18,19)20/h3-8,10H,2,9H2,1H3
InChIKeyFSIPWDAWFSGBGA-UHFFFAOYSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 58127933) is ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3ccccc3C(F)(F)F)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is FSIPWDAWFSGBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-14(10-26-15)12-5-3-4-6-13(12)17(18,19)20/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).