(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H28N4O6 — CID 6318250

About (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6318250) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6318250
• Molecular Formula: C30H28N4O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
• InChI: InChI=1S/C30H28N4O6/c1-18-22(16-32-34(18)21-10-6-5-7-11-21)27(35)25-26(20-13-23(38-2)29(40-4)24(14-20)39-3)33(30(37)28(25)36)17-19-9-8-12-31-15-19/h5-16,26,35H,17H2,1-4H3/b27-25+
• InChIKey: WRIHHRWKYFOEFK-IMVLJIQESA-N
• XLogP: 4.22
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6318250) is (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC.

What is the InChIKey of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WRIHHRWKYFOEFK-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N4O6/c1-18-22(16-32-34(18)21-10-6-5-7-11-21)27(35)25-26(20-13-23(38-2)29(40-4)24(14-20)39-3)33(30(37)28(25)36)17-19-9-8-12-31-15-19/h5-16,26,35H,17H2,1-4H3/b27-25+.

What are the key properties of (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6318250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).