1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

C25H31Cl2N5O3 — CID 166572829

About 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 166572829) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• PubChem CID: 166572829
• Molecular Formula: C25H31Cl2N5O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)c3c2CCC3)C[C@H](C)O1
• InChI: InChI=1S/C25H31Cl2N5O3/c1-16-13-31(14-17(2)35-16)25(34)24-19-4-3-5-21(19)32(28-24)15-23(33)30-10-8-29(9-11-30)22-7-6-18(26)12-20(22)27/h6-7,12,16-17H,3-5,8-11,13-15H2,1-2H3/t16-,17+
• InChIKey: ZQLQGRUXNQOPEM-CALCHBBNSA-N
• XLogP: 3.28
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 166572829) is 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)c3c2CCC3)C[C@H](C)O1.

What is the InChIKey of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The InChIKey is ZQLQGRUXNQOPEM-CALCHBBNSA-N. The full InChI is InChI=1S/C25H31Cl2N5O3/c1-16-13-31(14-17(2)35-16)25(34)24-19-4-3-5-21(19)32(28-24)15-23(33)30-10-8-29(9-11-30)22-7-6-18(26)12-20(22)27/h6-7,12,16-17H,3-5,8-11,13-15H2,1-2H3/t16-,17+.

What are the key properties of 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 520.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 166572829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).