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

C28H25Cl2N5O4 — CID 4298332

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

N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4298332) has the molecular formula C28H25Cl2N5O4 and a molecular weight of 566.45 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 4298332
• Molecular Formula: C28H25Cl2N5O4
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.13
• IUPAC Name: N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H25Cl2N5O4/c1-2-3-15-33(28(37)20-13-14-22(30)25(16-20)35(38)39)18-27(36)31-26-17-23(19-9-5-4-6-10-19)32-34(26)24-12-8-7-11-21(24)29/h4-14,16-17H,2-3,15,18H2,1H3,(H,31,36)
• InChIKey: BKHRTQOFDYSTDE-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.64
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-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 4298332) is N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

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

The canonical SMILES for N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is BKHRTQOFDYSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O4/c1-2-3-15-33(28(37)20-13-14-22(30)25(16-20)35(38)39)18-27(36)31-26-17-23(19-9-5-4-6-10-19)32-34(26)24-12-8-7-11-21(24)29/h4-14,16-17H,2-3,15,18H2,1H3,(H,31,36).

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

N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 566.45 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4298332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).