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

C17H14F3N3O3S — CID 58127564

IUPACethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3ccccc3OC(F)(F)F)cs2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-13(10-27-15)12-5-3-4-6-14(12)26-17(18,19)20/h3-8,10H,2,9H2,1H3
InChIKeyDAUMYHMMMVPSGL-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.13
Rot. Bonds6

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

ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 58127564) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID58127564
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Nameethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3ccccc3OC(F)(F)F)cs2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-13(10-27-15)12-5-3-4-6-14(12)26-17(18,19)20/h3-8,10H,2,9H2,1H3
InChIKeyDAUMYHMMMVPSGL-UHFFFAOYSA-N
XLogP4.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 58127564) is ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3ccccc3OC(F)(F)F)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is DAUMYHMMMVPSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-2-25-16(24)11-7-21-23(8-11)9-15-22-13(10-27-15)12-5-3-4-6-14(12)26-17(18,19)20/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).