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

C27H31FN6O3 — CID 139801475

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

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801475) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801475
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: Cn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
• InChI: InChI=1S/C27H31FN6O3/c1-30-26(24-4-2-3-5-25(24)29-30)33(27(35)20-6-10-23(11-7-20)34(36)37)19-16-31-14-17-32(18-15-31)22-12-8-21(28)9-13-22/h6-13H,2-5,14-19H2,1H3
• InChIKey: KOOBNXAEBTWQOU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.82
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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801475) is N-[2-[4-(4-fluorophenyl)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-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.

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

The InChIKey is KOOBNXAEBTWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-30-26(24-4-2-3-5-25(24)29-30)33(27(35)20-6-10-23(11-7-20)34(36)37)19-16-31-14-17-32(18-15-31)22-12-8-21(28)9-13-22/h6-13H,2-5,14-19H2,1H3.

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

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 506.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).