(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C25H34N4O4 — CID 42649635

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 42649635) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 42649635
• Molecular Formula: C25H34N4O4
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.26
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C25H34N4O4/c1-15(2)33-19-11-9-18(10-12-19)22-21(23(30)20-16(3)26-28(7)17(20)4)24(31)25(32)29(22)14-8-13-27(5)6/h9-12,15,22,30H,8,13-14H2,1-7H3/b23-21+
• InChIKey: QMWOKXSHPMKWNA-XTQSDGFTSA-N
• XLogP: 3.20
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 42649635) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QMWOKXSHPMKWNA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-15(2)33-19-11-9-18(10-12-19)22-21(23(30)20-16(3)26-28(7)17(20)4)24(31)25(32)29(22)14-8-13-27(5)6/h9-12,15,22,30H,8,13-14H2,1-7H3/b23-21+.

What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 454.57 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 42649635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).