N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C28H33FN6O3 — CID 139801528

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

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801528) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801528
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: Cn1nc2c(c1N(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
• InChI: InChI=1S/C28H33FN6O3/c1-31-27(25-5-2-3-6-26(25)30-31)34(28(36)21-7-11-24(12-8-21)35(37)38)16-4-15-32-17-19-33(20-18-32)23-13-9-22(29)10-14-23/h7-14H,2-6,15-20H2,1H3
• InChIKey: ICZOLQVJXGNKGO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.21
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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801528) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.

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

The InChIKey is ICZOLQVJXGNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-31-27(25-5-2-3-6-26(25)30-31)34(28(36)21-7-11-24(12-8-21)35(37)38)16-4-15-32-17-19-33(20-18-32)23-13-9-22(29)10-14-23/h7-14H,2-6,15-20H2,1H3.

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

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 520.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).