ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate

C18H25N5O3Si — CID 141450606

IUPACethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C18H25N5O3Si/c1-5-26-18(24)16-14(10-21-22-16)15-13-6-7-23(17(13)20-11-19-15)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22)
InChIKeyAMVLCTUQDGHYJS-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.31
Rot. Bonds8

About ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate

ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 141450606) has the molecular formula C18H25N5O3Si and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID141450606
Molecular FormulaC18H25N5O3Si
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C18H25N5O3Si/c1-5-26-18(24)16-14(10-21-22-16)15-13-6-7-23(17(13)20-11-19-15)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22)
InChIKeyAMVLCTUQDGHYJS-UHFFFAOYSA-N
XLogP3.31
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate (CID 141450606) is ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1-c1ncnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is AMVLCTUQDGHYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3Si/c1-5-26-18(24)16-14(10-21-22-16)15-13-6-7-23(17(13)20-11-19-15)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 141450606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).