ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C14H19N3O2S — CID 83091333

IUPACethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C14H19N3O2S/c1-6-19-13(18)10-8-20-12(15-10)9-7-17(5)16-11(9)14(2,3)4/h7-8H,6H2,1-5H3
InChIKeyJQULLEUMENVCQU-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 83091333) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID83091333
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C14H19N3O2S/c1-6-19-13(18)10-8-20-12(15-10)9-7-17(5)16-11(9)14(2,3)4/h7-8H,6H2,1-5H3
InChIKeyJQULLEUMENVCQU-UHFFFAOYSA-N
XLogP3.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 83091333) is ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1.
What is the InChIKey of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is JQULLEUMENVCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-6-19-13(18)10-8-20-12(15-10)9-7-17(5)16-11(9)14(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 83091333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).