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

C26H33F2N5O3 — CID 166572804

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

1-[4-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 166572804) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-(3,4-difluoro-2-methylphenyl)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-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• PubChem CID: 166572804
• Molecular Formula: C26H33F2N5O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[4-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• SMILES: Cc1c(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c4c3CCC4)CC2)ccc(F)c1F
• InChI: InChI=1S/C26H33F2N5O3/c1-16-13-32(14-17(2)36-16)26(35)25-19-5-4-6-22(19)33(29-25)15-23(34)31-11-9-30(10-12-31)21-8-7-20(27)24(28)18(21)3/h7-8,16-17H,4-6,9-15H2,1-3H3/t16-,17+
• InChIKey: CEWPVGAIVYNCGY-CALCHBBNSA-N
• XLogP: 2.56
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluoro-2-methylphenyl)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-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 166572804) is 1-[4-(3,4-difluoro-2-methylphenyl)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-(3,4-difluoro-2-methylphenyl)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-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is Cc1c(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c4c3CCC4)CC2)ccc(F)c1F.

What is the InChIKey of 1-[4-(3,4-difluoro-2-methylphenyl)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 CEWPVGAIVYNCGY-CALCHBBNSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-16-13-32(14-17(2)36-16)26(35)25-19-5-4-6-22(19)33(29-25)15-23(34)31-11-9-30(10-12-31)21-8-7-20(27)24(28)18(21)3/h7-8,16-17H,4-6,9-15H2,1-3H3/t16-,17+.

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

1-[4-(3,4-difluoro-2-methylphenyl)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 501.58 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-difluoro-2-methylphenyl)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 166572804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).