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

C14H16F3N3O2S — CID 1498292

IUPACethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(CC(C)C)cc2C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-22-12(21)10-7-23-13(18-10)20-11(14(15,16)17)6-9(19-20)5-8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyCGOZCTWXTFMWLA-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.72
Rot. Bonds5

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

ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 1498292) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID1498292
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(CC(C)C)cc2C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-22-12(21)10-7-23-13(18-10)20-11(14(15,16)17)6-9(19-20)5-8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyCGOZCTWXTFMWLA-UHFFFAOYSA-N
XLogP3.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 1498292) is ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(CC(C)C)cc2C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CGOZCTWXTFMWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-4-22-12(21)10-7-23-13(18-10)20-11(14(15,16)17)6-9(19-20)5-8(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methylpropyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1498292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).