(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C22H28N4O4 — CID 98358889

About (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98358889) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98358889
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN(C)C
• InChI: InChI=1S/C22H28N4O4/c1-13-17(14(2)24-23-13)20(27)18-19(15-9-6-7-10-16(15)30-5)26(22(29)21(18)28)12-8-11-25(3)4/h6-7,9-10,19,27H,8,11-12H2,1-5H3,(H,23,24)/b20-18+/t19-/m0/s1
• InChIKey: APCBWIOSNCEMBP-WOOAAIBNSA-N
• XLogP: 2.41
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 98358889) is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN(C)C.

What is the InChIKey of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is APCBWIOSNCEMBP-WOOAAIBNSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-17(14(2)24-23-13)20(27)18-19(15-9-6-7-10-16(15)30-5)26(22(29)21(18)28)12-8-11-25(3)4/h6-7,9-10,19,27H,8,11-12H2,1-5H3,(H,23,24)/b20-18+/t19-/m0/s1.

What are the key properties of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 412.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98358889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).