3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane

C₉₃H₁₃₀N₂₄O₄SSi₄ — CID 161495882

About 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane

3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane (PubChem CID 161495882) has the molecular formula C₉₃H₁₃₀N₂₄O₄SSi₄ and a molecular weight of 1792.64 g/mol. Its IUPAC name is 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
• PubChem CID: 161495882
• Molecular Formula: C₉₃H₁₃₀N₂₄O₄SSi₄
• Molecular Weight: 1792.64 g/mol
• Exact Mass: 1790.95
• IUPAC Name: 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
• SMILES: C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(/C(=C\C#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.N#CC#CC1CCCC1.S
• InChI: InChI=1S/2C23H32N6OSi.C23H30N6OSi.C15H21N5OSi.C8H9N.CH4.H2S/c3*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;9-7-3-6-8-4-1-2-5-8;;/h2*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;8-9,11,14-16,18H,4-7,12-13,17H2,1-3H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);8H,1-2,4-5H2;1H4;1H2/b;;21-8-;;;;/t2*21-;;;;;/m10...../s1
• InChIKey: WGEROFKDLWTVQJ-ULOCHDQSSA-N
• XLogP: 21.25
• TPSA: 337.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.64
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?

The IUPAC name of 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane (CID 161495882) is 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane.

What is the SMILES notation for 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?

The canonical SMILES for 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane is C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(/C(=C\C#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.N#CC#CC1CCCC1.S.

What is the InChIKey of 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?

The InChIKey is WGEROFKDLWTVQJ-ULOCHDQSSA-N. The full InChI is InChI=1S/2C23H32N6OSi.C23H30N6OSi.C15H21N5OSi.C8H9N.CH4.H2S/c3*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;9-7-3-6-8-4-1-2-5-8;;/h2*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;8-9,11,14-16,18H,4-7,12-13,17H2,1-3H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);8H,1-2,4-5H2;1H4;1H2/b;;21-8-;;;;/t2*21-;;;;;/m10...../s1.

What are the key properties of 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?

3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane has a molecular weight of 1792.64 g/mol, XLogP of 21.25, 32 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane is sourced from PubChem (CID 161495882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161495882 — identifiers, structure, computed properties (public domain)

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