N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

C26H30ClN5O4 — CID 42658191

About N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 42658191) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 42658191
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H30ClN5O4/c1-5-6-15-30(25(34)18-11-13-19(14-12-18)32(35)36)17-24(33)28-23-16-22(26(2,3)4)29-31(23)21-10-8-7-9-20(21)27/h7-14,16H,5-6,15,17H2,1-4H3,(H,28,33)
• InChIKey: VSZHALPCKAZJRJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.61
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-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 42658191) is N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is VSZHALPCKAZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-5-6-15-30(25(34)18-11-13-19(14-12-18)32(35)36)17-24(33)28-23-16-22(26(2,3)4)29-31(23)21-10-8-7-9-20(21)27/h7-14,16H,5-6,15,17H2,1-4H3,(H,28,33).

What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 512.01 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 42658191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).