N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide

C25H26ClN3O2 — CID 26743419

About N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide

N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide (PubChem CID 26743419) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
• PubChem CID: 26743419
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
• SMILES: Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)COc4ccccc4)C3)c2C)cc1Cl
• InChI: InChI=1S/C25H26ClN3O2/c1-16-9-12-21(14-23(16)26)29-18(3)25(17(2)28-29)19-10-11-20(13-19)27-24(30)15-31-22-7-5-4-6-8-22/h4-12,14,19-20H,13,15H2,1-3H3,(H,27,30)/t19-,20-/m1/s1
• InChIKey: SAGZQSYGEJIXQV-WOJBJXKFSA-N
• XLogP: 5.06
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide?

The IUPAC name of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide (CID 26743419) is N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)COc4ccccc4)C3)c2C)cc1Cl.

What is the InChIKey of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide?

The InChIKey is SAGZQSYGEJIXQV-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-16-9-12-21(14-23(16)26)29-18(3)25(17(2)28-29)19-10-11-20(13-19)27-24(30)15-31-22-7-5-4-6-8-22/h4-12,14,19-20H,13,15H2,1-3H3,(H,27,30)/t19-,20-/m1/s1.

What are the key properties of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide?

N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide has a molecular weight of 435.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide is sourced from PubChem (CID 26743419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).