ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C16H11ClF3N3O2S — CID 1498254

IUPACethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11ClF3N3O2S/c1-2-25-14(24)11-8-26-15(21-11)23-12(7-13(22-23)16(18,19)20)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
InChIKeyUMQYCWLWAIWLOC-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.84
Rot. Bonds4

About ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 1498254) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID1498254
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Nameethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11ClF3N3O2S/c1-2-25-14(24)11-8-26-15(21-11)23-12(7-13(22-23)16(18,19)20)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
InChIKeyUMQYCWLWAIWLOC-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 1498254) is ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UMQYCWLWAIWLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c1-2-25-14(24)11-8-26-15(21-11)23-12(7-13(22-23)16(18,19)20)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 401.80 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).