tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C28H41FN6O3 — CID 46281471

About tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281471) has the molecular formula C28H41FN6O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46281471
• Molecular Formula: C28H41FN6O3
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.32
• IUPAC Name: tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C28H41FN6O3/c1-28(2,3)38-27(37)34-14-10-21(11-15-34)25-24(20-31-35(25)23-8-6-22(29)7-9-23)26(36)30-12-5-13-33-18-16-32(4)17-19-33/h6-9,20-21H,5,10-19H2,1-4H3,(H,30,36)
• InChIKey: JWKDWLIKKFBINJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281471) is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is JWKDWLIKKFBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN6O3/c1-28(2,3)38-27(37)34-14-10-21(11-15-34)25-24(20-31-35(25)23-8-6-22(29)7-9-23)26(36)30-12-5-13-33-18-16-32(4)17-19-33/h6-9,20-21H,5,10-19H2,1-4H3,(H,30,36).

What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 528.67 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).