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

C26H34N4O4 — CID 110277104

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

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277104) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 110277104
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCCC2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C26H34N4O4/c1-16(2)34-20-10-8-19(9-11-20)23-22(24(31)21-17(3)27-28(5)18(21)4)25(32)26(33)30(23)15-14-29-12-6-7-13-29/h8-11,16,23,31H,6-7,12-15H2,1-5H3/b24-22+
• InChIKey: UBMYFQMTQWUITO-ZNTNEXAZSA-N
• XLogP: 3.34
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	3.34
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)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277104) is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCCC2)C1c1ccc(OC(C)C)cc1.

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

The InChIKey is UBMYFQMTQWUITO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-16(2)34-20-10-8-19(9-11-20)23-22(24(31)21-17(3)27-28(5)18(21)4)25(32)26(33)30(23)15-14-29-12-6-7-13-29/h8-11,16,23,31H,6-7,12-15H2,1-5H3/b24-22+.

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

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).