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

C17H13F4N3O2S — CID 66939534

IUPACethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H13F4N3O2S/c1-2-26-16(25)11-6-22-24(7-11)8-15-23-14(9-27-15)10-3-12(17(19,20)21)5-13(18)4-10/h3-7,9H,2,8H2,1H3
InChIKeyVMGKFRIFNBGLTQ-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.39
Rot. Bonds5

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

ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 66939534) has the molecular formula C17H13F4N3O2S and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID66939534
Molecular FormulaC17H13F4N3O2S
Molecular Weight399.37 g/mol
Exact Mass399.07
IUPAC Nameethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H13F4N3O2S/c1-2-26-16(25)11-6-22-24(7-11)8-15-23-14(9-27-15)10-3-12(17(19,20)21)5-13(18)4-10/h3-7,9H,2,8H2,1H3
InChIKeyVMGKFRIFNBGLTQ-UHFFFAOYSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 66939534) is ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is VMGKFRIFNBGLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2S/c1-2-26-16(25)11-6-22-24(7-11)8-15-23-14(9-27-15)10-3-12(17(19,20)21)5-13(18)4-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66939534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).