ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

C22H25N3O2SSi — CID 58127956

IUPACethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#C[Si](C)(C)C)c3)cs2)c1
InChIInChI=1S/C22H25N3O2SSi/c1-6-27-22(26)19-12-23-25(13-19)14-21-24-20(15-28-21)18-10-16(2)9-17(11-18)7-8-29(3,4)5/h9-13,15H,6,14H2,1-5H3
InChIKeyNIGXICUOEHBAOJ-UHFFFAOYSA-N
MW423.61 g/mol
LogP4.77
Rot. Bonds5

About ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 58127956) has the molecular formula C22H25N3O2SSi and a molecular weight of 423.61 g/mol. Its IUPAC name is ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID58127956
Molecular FormulaC22H25N3O2SSi
Molecular Weight423.61 g/mol
Exact Mass423.14
IUPAC Nameethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#C[Si](C)(C)C)c3)cs2)c1
InChIInChI=1S/C22H25N3O2SSi/c1-6-27-22(26)19-12-23-25(13-19)14-21-24-20(15-28-21)18-10-16(2)9-17(11-18)7-8-29(3,4)5/h9-13,15H,6,14H2,1-5H3
InChIKeyNIGXICUOEHBAOJ-UHFFFAOYSA-N
XLogP4.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 58127956) is ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#C[Si](C)(C)C)c3)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is NIGXICUOEHBAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2SSi/c1-6-27-22(26)19-12-23-25(13-19)14-21-24-20(15-28-21)18-10-16(2)9-17(11-18)7-8-29(3,4)5/h9-13,15H,6,14H2,1-5H3.
What are the key properties of ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 423.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).