[5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate

C26H26ClN7O5 — CID 176624781

About [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate

[5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate (PubChem CID 176624781) has the molecular formula C26H26ClN7O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate.

Molecular Properties

• Compound Name: [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate
• PubChem CID: 176624781
• Molecular Formula: C26H26ClN7O5
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.17
• IUPAC Name: [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OOC(=O)N2CCC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H26ClN7O5/c1-15-11-16(14-28)12-17(23(35)31-26(2,3)4)21(15)30-24(36)19-13-20(38-39-25(37)33-9-6-10-33)32-34(19)22-18(27)7-5-8-29-22/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: MZXDBGJQHNSHCU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate?

The IUPAC name of [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate (CID 176624781) is [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate.

What is the SMILES notation for [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate?

The canonical SMILES for [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(OOC(=O)N2CCC2)nn1-c1ncccc1Cl.

What is the InChIKey of [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate?

The InChIKey is MZXDBGJQHNSHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O5/c1-15-11-16(14-28)12-17(23(35)31-26(2,3)4)21(15)30-24(36)19-13-20(38-39-25(37)33-9-6-10-33)32-34(19)22-18(27)7-5-8-29-22/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate?

[5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate has a molecular weight of 551.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate is sourced from PubChem (CID 176624781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).