carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C93H120I2N24O8Si3 — CID 159334930

About carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 159334930) has the molecular formula C93H120I2N24O8Si3 and a molecular weight of 2041.22 g/mol. Its IUPAC name is carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 159334930
• Molecular Formula: C93H120I2N24O8Si3
• Molecular Weight: 2041.22 g/mol
• Exact Mass: 2039.72
• IUPAC Name: carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](c5ccccc5)C4)c3)ncnc21.II.N#CCC([C@H]1CC[C@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C=O.[H][2H]
• InChI: InChI=1S/C29H36N6OSi.2C23H32N6O2Si.C17H18N6O.CO2.I2.H2/c1-37(2,3)16-15-36-21-34-14-12-26-28(31-20-32-29(26)34)25-18-33-35(19-25)27(11-13-30)24-10-9-23(17-24)22-7-5-4-6-8-22;2*1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;2-1-3;1-2;/h4-8,12,14,18-20,23-24,27H,9-11,15-17,21H2,1-3H3;2*7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);;;1H/t23-,24-,27?;17-,19+,21?;17-,19-,21?;11-,13-,15?;;;/m0000.../s1/i;;;;;;1+1
• InChIKey: LFKJFGUPZVKZEB-HTBLZKAZSA-N
• XLogP: 18.96
• TPSA: 422.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.22
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 159334930) is carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](c5ccccc5)C4)c3)ncnc21.II.N#CCC([C@H]1CC[C@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C=O.[H][2H].

What is the InChIKey of carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is LFKJFGUPZVKZEB-HTBLZKAZSA-N. The full InChI is InChI=1S/C29H36N6OSi.2C23H32N6O2Si.C17H18N6O.CO2.I2.H2/c1-37(2,3)16-15-36-21-34-14-12-26-28(31-20-32-29(26)34)25-18-33-35(19-25)27(11-13-30)24-10-9-23(17-24)22-7-5-4-6-8-22;2*1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;2-1-3;1-2;/h4-8,12,14,18-20,23-24,27H,9-11,15-17,21H2,1-3H3;2*7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);;;1H/t23-,24-,27?;17-,19+,21?;17-,19-,21?;11-,13-,15?;;;/m0000.../s1/i;;;;;;1+1.

What are the key properties of carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 2041.22 g/mol, XLogP of 18.96, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;deuterium monohydride;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine;3-[(1S,3S)-3-phenylcyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 159334930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).