3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide

C31H37N5O4Si — CID 142753979

About 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide

3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide (PubChem CID 142753979) has the molecular formula C31H37N5O4Si and a molecular weight of 571.75 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide
• PubChem CID: 142753979
• Molecular Formula: C31H37N5O4Si
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.26
• IUPAC Name: 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide
• SMILES: C=CCON1C(=O)N2CC(n3ccc(NC(=O)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n3)=CC1C2
• InChI: InChI=1S/C31H37N5O4Si/c1-5-19-39-36-25-21-24(22-34(23-25)30(36)38)35-18-16-28(33-35)32-29(37)17-20-40-41(31(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h5-16,18,21,25H,1,17,19-20,22-23H2,2-4H3,(H,32,33,37)
• InChIKey: BDAZTNOQGQJTFB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide?

The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide (CID 142753979) is 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide.

What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide?

The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide is C=CCON1C(=O)N2CC(n3ccc(NC(=O)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n3)=CC1C2.

What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide?

The InChIKey is BDAZTNOQGQJTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4Si/c1-5-19-39-36-25-21-24(22-34(23-25)30(36)38)35-18-16-28(33-35)32-29(37)17-20-40-41(31(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h5-16,18,21,25H,1,17,19-20,22-23H2,2-4H3,(H,32,33,37).

What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide?

3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide has a molecular weight of 571.75 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(diphenyl)silyl]oxy-N-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 142753979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).