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

C26H30ClN5O4 — CID 4667948

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 4667948) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
• PubChem CID: 4667948
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
• SMILES: CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H30ClN5O4/c1-17(2)15-30(25(34)18-9-8-10-19(13-18)32(35)36)16-24(33)28-23-14-22(26(3,4)5)29-31(23)21-12-7-6-11-20(21)27/h6-14,17H,15-16H2,1-5H3,(H,28,33)
• InChIKey: PXVJSAVADFEABS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylpropyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (CID 4667948) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(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-methylpropyl)-3-nitrobenzamide?

The InChIKey is PXVJSAVADFEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-17(2)15-30(25(34)18-9-8-10-19(13-18)32(35)36)16-24(33)28-23-14-22(26(3,4)5)29-31(23)21-12-7-6-11-20(21)27/h6-14,17H,15-16H2,1-5H3,(H,28,33).

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 512.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).