1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone

C28H27ClFN5O — CID 167980539

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone (PubChem CID 167980539) has the molecular formula C28H27ClFN5O and a molecular weight of 504.01 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone
• PubChem CID: 167980539
• Molecular Formula: C28H27ClFN5O
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone
• SMILES: O=C(CNCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H27ClFN5O/c29-23-5-4-8-26(17-23)33-13-15-34(16-14-33)27(36)19-31-18-22-20-35(25-6-2-1-3-7-25)32-28(22)21-9-11-24(30)12-10-21/h1-12,17,20,31H,13-16,18-19H2
• InChIKey: KXFFIPIKTSMFOI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone?

The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone (CID 167980539) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone.

What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone?

The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone is O=C(CNCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone?

The InChIKey is KXFFIPIKTSMFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O/c29-23-5-4-8-26(17-23)33-13-15-34(16-14-33)27(36)19-31-18-22-20-35(25-6-2-1-3-7-25)32-28(22)21-9-11-24(30)12-10-21/h1-12,17,20,31H,13-16,18-19H2.

What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone?

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone has a molecular weight of 504.01 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone is sourced from PubChem (CID 167980539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).