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

C12H12F3N3O2S — CID 3764627

IUPACethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-n2nc(C)cc2C(F)(F)F)nc1C
InChIInChI=1S/C12H12F3N3O2S/c1-4-20-10(19)9-7(3)16-11(21-9)18-8(12(13,14)15)5-6(2)17-18/h5H,4H2,1-3H3
InChIKeyNBTBGURAJZPDQB-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.14
Rot. Bonds3

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

ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 3764627) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID3764627
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Nameethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-n2nc(C)cc2C(F)(F)F)nc1C
InChIInChI=1S/C12H12F3N3O2S/c1-4-20-10(19)9-7(3)16-11(21-9)18-8(12(13,14)15)5-6(2)17-18/h5H,4H2,1-3H3
InChIKeyNBTBGURAJZPDQB-UHFFFAOYSA-N
XLogP3.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate (CID 3764627) is ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-n2nc(C)cc2C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is NBTBGURAJZPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-4-20-10(19)9-7(3)16-11(21-9)18-8(12(13,14)15)5-6(2)17-18/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 319.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3764627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).