2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide

C32H42N4O4 — CID 162287767

About 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide

2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (PubChem CID 162287767) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
• PubChem CID: 162287767
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
• SMILES: CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)C4CCCC4)N=C3C)C2=O)c(NC(=O)CC2CCCC2)c1
• InChI: InChI=1S/C32H42N4O4/c1-5-35(6-2)23-15-16-24(25(18-23)33-26(37)17-21-11-7-8-12-21)28-30(38)29(31(28)39)27-19(3)34-36(32(27)40)20(4)22-13-9-10-14-22/h15-16,18,20-22,38H,5-14,17H2,1-4H3,(H,33,37)
• InChIKey: KXGOACDUYWMRFA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (CID 162287767) is 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)C4CCCC4)N=C3C)C2=O)c(NC(=O)CC2CCCC2)c1.

What is the InChIKey of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?

The InChIKey is KXGOACDUYWMRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-5-35(6-2)23-15-16-24(25(18-23)33-26(37)17-21-11-7-8-12-21)28-30(38)29(31(28)39)27-19(3)34-36(32(27)40)20(4)22-13-9-10-14-22/h15-16,18,20-22,38H,5-14,17H2,1-4H3,(H,33,37).

What are the key properties of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?

2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 546.71 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 162287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).