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

C39H54N4O4 — CID 155648589

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

N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (PubChem CID 155648589) has the molecular formula C39H54N4O4 and a molecular weight of 642.89 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
• PubChem CID: 155648589
• Molecular Formula: C39H54N4O4
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.41
• IUPAC Name: N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
• SMILES: CCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(C)=O)c1
• InChI: InChI=1S/C39H54N4O4/c1-4-42(5-2)29-21-22-30(32(24-29)40-25(3)44)33-37(45)35(38(33)46)34-31(23-20-26-14-12-13-15-26)41-43(39(34)47)36(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h21-22,24,26-28,36,45H,4-20,23H2,1-3H3,(H,40,44)/b35-34-
• InChIKey: LWIXOUVVCWUJCE-KNWKATPGSA-N
• XLogP: 8.34
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	8.34
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 N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?

The IUPAC name of N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (CID 155648589) is N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

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

The canonical SMILES for N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(C)=O)c1.

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

The InChIKey is LWIXOUVVCWUJCE-KNWKATPGSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-4-42(5-2)29-21-22-30(32(24-29)40-25(3)44)33-37(45)35(38(33)46)34-31(23-20-26-14-12-13-15-26)41-43(39(34)47)36(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h21-22,24,26-28,36,45H,4-20,23H2,1-3H3,(H,40,44)/b35-34-.

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

N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 642.89 g/mol, XLogP of 8.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 155648589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).