N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

C28H36N6O3 — CID 93009189

About N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide

N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (PubChem CID 93009189) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
• PubChem CID: 93009189
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
• SMILES: CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H36N6O3/c1-5-21(3)32(28(35)23-11-10-14-25(19-23)34(36)37)20-26-22(4)29-33(24-12-8-7-9-13-24)27(26)31-17-15-30(6-2)16-18-31/h7-14,19,21H,5-6,15-18,20H2,1-4H3/t21-/m1/s1
• InChIKey: KEVGTAADHZBNLT-OAQYLSRUSA-N
• XLogP: 4.67
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
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-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide (CID 93009189) is N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?

The InChIKey is KEVGTAADHZBNLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-5-21(3)32(28(35)23-11-10-14-25(19-23)34(36)37)20-26-22(4)29-33(24-12-8-7-9-13-24)27(26)31-17-15-30(6-2)16-18-31/h7-14,19,21H,5-6,15-18,20H2,1-4H3/t21-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide?

N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 504.64 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 93009189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).