3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

C27H37N5O3Si — CID 58707502

About 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 58707502) has the molecular formula C27H37N5O3Si and a molecular weight of 507.71 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
• PubChem CID: 58707502
• Molecular Formula: C27H37N5O3Si
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.27
• IUPAC Name: 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
• SMILES: CCCCn1cc(C2=C(c3ccn(CCCO[Si](C)(C)C(C)(C)C)n3)C(=O)NC2=O)c2cccnc21
• InChI: InChI=1S/C27H37N5O3Si/c1-7-8-14-31-18-20(19-11-9-13-28-24(19)31)22-23(26(34)29-25(22)33)21-12-16-32(30-21)15-10-17-35-36(5,6)27(2,3)4/h9,11-13,16,18H,7-8,10,14-15,17H2,1-6H3,(H,29,33,34)
• InChIKey: FYCGKUQXHVKQJK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (CID 58707502) is 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is CCCCn1cc(C2=C(c3ccn(CCCO[Si](C)(C)C(C)(C)C)n3)C(=O)NC2=O)c2cccnc21.

What is the InChIKey of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?

The InChIKey is FYCGKUQXHVKQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3Si/c1-7-8-14-31-18-20(19-11-9-13-28-24(19)31)22-23(26(34)29-25(22)33)21-12-16-32(30-21)15-10-17-35-36(5,6)27(2,3)4/h9,11-13,16,18H,7-8,10,14-15,17H2,1-6H3,(H,29,33,34).

What are the key properties of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?

3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 507.71 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrazol-3-yl]-4-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).