1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one

C₂₅H₂₂F₃N₅O₃ — CID 152868803

About 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one

1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one (PubChem CID 152868803) has the molecular formula C₂₅H₂₂F₃N₅O₃ and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one.

Molecular Properties

• Compound Name: 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one
• PubChem CID: 152868803
• Molecular Formula: C₂₅H₂₂F₃N₅O₃
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one
• SMILES: C[C@H]1Cn2ncc(N3CN(C(=O)c4ccccc4)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C25H22F3N5O3/c1-15-11-33-21(12-31(15)22(34)9-16-7-18(26)24(28)19(27)8-16)20(10-29-33)32-14-30(13-23(32)35)25(36)17-5-3-2-4-6-17/h2-8,10,15H,9,11-14H2,1H3/t15-/m0/s1
• InChIKey: TYZOITQEYIEEBG-HNNXBMFYSA-N
• XLogP: 2.72
• TPSA: 78.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one?

The IUPAC name of 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one (CID 152868803) is 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one.

What is the SMILES notation for 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one?

The canonical SMILES for 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one is C[C@H]1Cn2ncc(N3CN(C(=O)c4ccccc4)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one?

The InChIKey is TYZOITQEYIEEBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-15-11-33-21(12-31(15)22(34)9-16-7-18(26)24(28)19(27)8-16)20(10-29-33)32-14-30(13-23(32)35)25(36)17-5-3-2-4-6-17/h2-8,10,15H,9,11-14H2,1H3/t15-/m0/s1.

What are the key properties of 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one?

1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one has a molecular weight of 497.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one is sourced from PubChem (CID 152868803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152868803 — identifiers, structure, computed properties (public domain)

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