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

C17H21F3N4O3S — CID 17026549

IUPACethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(CC(C)C)C(=O)c2cc(C(F)(F)F)nn2C)nc1C
InChIInChI=1S/C17H21F3N4O3S/c1-6-27-15(26)13-10(4)21-16(28-13)24(8-9(2)3)14(25)11-7-12(17(18,19)20)22-23(11)5/h7,9H,6,8H2,1-5H3
InChIKeyLBZWETZVORMRRH-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.68
Rot. Bonds6

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

ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 17026549) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID17026549
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Nameethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(CC(C)C)C(=O)c2cc(C(F)(F)F)nn2C)nc1C
InChIInChI=1S/C17H21F3N4O3S/c1-6-27-15(26)13-10(4)21-16(28-13)24(8-9(2)3)14(25)11-7-12(17(18,19)20)22-23(11)5/h7,9H,6,8H2,1-5H3
InChIKeyLBZWETZVORMRRH-UHFFFAOYSA-N
XLogP3.68
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.68
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-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 17026549) is ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(CC(C)C)C(=O)c2cc(C(F)(F)F)nn2C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is LBZWETZVORMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-6-27-15(26)13-10(4)21-16(28-13)24(8-9(2)3)14(25)11-7-12(17(18,19)20)22-23(11)5/h7,9H,6,8H2,1-5H3.
What are the key properties of ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.68, 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-[2-methylpropyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).