tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C31H38N6O6 — CID 46350610

About tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46350610) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46350610
• Molecular Formula: C31H38N6O6
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.29
• IUPAC Name: tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C31H38N6O6/c1-31(2,3)43-30(39)35-15-13-22(14-16-35)28-27(21-32-36(28)24-9-11-26(42-4)12-10-24)29(38)34-19-17-33(18-20-34)23-5-7-25(8-6-23)37(40)41/h5-12,21-22H,13-20H2,1-4H3
• InChIKey: KPGARWVFIQODCK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 123.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46350610) is tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is KPGARWVFIQODCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-31(2,3)43-30(39)35-15-13-22(14-16-35)28-27(21-32-36(28)24-9-11-26(42-4)12-10-24)29(38)34-19-17-33(18-20-34)23-5-7-25(8-6-23)37(40)41/h5-12,21-22H,13-20H2,1-4H3.

What are the key properties of tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46350610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).