ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate

C16H19F3N4O3S — CID 17026427

IUPACethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate
SMILESCCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C16H19F3N4O3S/c1-5-7-23(15-20-9(3)12(27-15)14(25)26-6-2)13(24)10-8-11(16(17,18)19)21-22(10)4/h8H,5-7H2,1-4H3
InChIKeyAIOXZSUGIGVQKI-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate (PubChem CID 17026427) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate
PubChem CID17026427
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Nameethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate
SMILESCCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C16H19F3N4O3S/c1-5-7-23(15-20-9(3)12(27-15)14(25)26-6-2)13(24)10-8-11(16(17,18)19)21-22(10)4/h8H,5-7H2,1-4H3
InChIKeyAIOXZSUGIGVQKI-UHFFFAOYSA-N
XLogP3.44
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate (CID 17026427) is ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate is CCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is AIOXZSUGIGVQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-5-7-23(15-20-9(3)12(27-15)14(25)26-6-2)13(24)10-8-11(16(17,18)19)21-22(10)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-propylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).