tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate

C24H36N4O5Si — CID 174999555

About tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate

tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate (PubChem CID 174999555) has the molecular formula C24H36N4O5Si and a molecular weight of 488.66 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
• PubChem CID: 174999555
• Molecular Formula: C24H36N4O5Si
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.25
• IUPAC Name: tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
• SMILES: C=CCC(NC(=O)OC(C)(C)C)c1cccc(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C24H36N4O5Si/c1-8-10-20(26-23(29)33-24(2,3)4)18-11-9-12-19(15-18)22-21(28(30)31)16-25-27(22)17-32-13-14-34(5,6)7/h8-9,11-12,15-16,20H,1,10,13-14,17H2,2-7H3,(H,26,29)
• InChIKey: YUSGYHVQIWJWLG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate (CID 174999555) is tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cccc(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

The InChIKey is YUSGYHVQIWJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5Si/c1-8-10-20(26-23(29)33-24(2,3)4)18-11-9-12-19(15-18)22-21(28(30)31)16-25-27(22)17-32-13-14-34(5,6)7/h8-9,11-12,15-16,20H,1,10,13-14,17H2,2-7H3,(H,26,29).

What are the key properties of tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?

tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate has a molecular weight of 488.66 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 174999555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).