N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C29H37N7O3 — CID 139801627

About N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801627) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801627
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: CN(C)c1ccc(N2CCN(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)c3c4c(nn3C)CCCC4)CC2)cc1
• InChI: InChI=1S/C29H37N7O3/c1-31(2)23-12-14-24(15-13-23)34-19-16-33(17-20-34)18-21-35(28-26-6-4-5-7-27(26)30-32(28)3)29(37)22-8-10-25(11-9-22)36(38)39/h8-15H,4-7,16-21H2,1-3H3
• InChIKey: QKBQJSYPZIUBQC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 90.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801627) is N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is CN(C)c1ccc(N2CCN(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)c3c4c(nn3C)CCCC4)CC2)cc1.

What is the InChIKey of N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The InChIKey is QKBQJSYPZIUBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-31(2)23-12-14-24(15-13-23)34-19-16-33(17-20-34)18-21-35(28-26-6-4-5-7-27(26)30-32(28)3)29(37)22-8-10-25(11-9-22)36(38)39/h8-15H,4-7,16-21H2,1-3H3.

What are the key properties of N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 531.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).