N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide

C25H28ClN5O5 — CID 3312662

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 3312662) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• PubChem CID: 3312662
• Molecular Formula: C25H28ClN5O5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• SMILES: COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H28ClN5O5/c1-25(2,3)21-15-22(30(28-21)20-11-6-5-10-19(20)26)27-23(32)16-29(12-13-36-4)24(33)17-8-7-9-18(14-17)31(34)35/h5-11,14-15H,12-13,16H2,1-4H3,(H,27,32)
• InChIKey: DYYCJHMXDALMFW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 3312662) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The InChIKey is DYYCJHMXDALMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-25(2,3)21-15-22(30(28-21)20-11-6-5-10-19(20)26)27-23(32)16-29(12-13-36-4)24(33)17-8-7-9-18(14-17)31(34)35/h5-11,14-15H,12-13,16H2,1-4H3,(H,27,32).

What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 513.98 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 3312662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).