(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

C30H36N4O5 — CID 6318178

About (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6318178) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6318178
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1cccc(OC)c1OC
• InChI: InChI=1S/C30H36N4O5/c1-6-32(7-2)17-12-18-33-26(22-15-11-16-24(38-4)29(22)39-5)25(28(36)30(33)37)27(35)23-19-31-34(20(23)3)21-13-9-8-10-14-21/h8-11,13-16,19,26,35H,6-7,12,17-18H2,1-5H3/b27-25+
• InChIKey: NNWJZRFQSUMSDJ-IMVLJIQESA-N
• XLogP: 4.35
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 6318178) is (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1cccc(OC)c1OC.

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

The InChIKey is NNWJZRFQSUMSDJ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H36N4O5/c1-6-32(7-2)17-12-18-33-26(22-15-11-16-24(38-4)29(22)39-5)25(28(36)30(33)37)27(35)23-19-31-34(20(23)3)21-13-9-8-10-14-21/h8-11,13-16,19,26,35H,6-7,12,17-18H2,1-5H3/b27-25+.

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

(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 532.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6318178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).