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

C12H13F3N4O2S — CID 138012760

IUPACmethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(C(F)(F)F)nn2C)nc1C
InChIInChI=1S/C12H13F3N4O2S/c1-6-9(10(20)21-3)22-11(17-6)16-5-7-4-8(12(13,14)15)18-19(7)2/h4H,5H2,1-3H3,(H,16,17)
InChIKeyOABOLJSJFVAILH-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.60
Rot. Bonds4

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

methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 138012760) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID138012760
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Namemethyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(C(F)(F)F)nn2C)nc1C
InChIInChI=1S/C12H13F3N4O2S/c1-6-9(10(20)21-3)22-11(17-6)16-5-7-4-8(12(13,14)15)18-19(7)2/h4H,5H2,1-3H3,(H,16,17)
InChIKeyOABOLJSJFVAILH-UHFFFAOYSA-N
XLogP2.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 138012760) is methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cc(C(F)(F)F)nn2C)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is OABOLJSJFVAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-6-9(10(20)21-3)22-11(17-6)16-5-7-4-8(12(13,14)15)18-19(7)2/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 138012760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).