(5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

C26H27FN4O3 — CID 40830933

About (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 40830933) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 40830933
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1
• InChI: InChI=1S/C26H27FN4O3/c1-17-21(16-28-31(17)20-11-5-4-6-12-20)24(32)22-23(18-9-7-10-19(27)15-18)30(26(34)25(22)33)14-8-13-29(2)3/h4-7,9-12,15-16,23,32H,8,13-14H2,1-3H3/t23-/m1/s1
• InChIKey: KCGVCUMDCCDLKP-HSZRJFAPSA-N
• XLogP: 3.69
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
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 (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 40830933) is (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is Cc1c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1.

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

The InChIKey is KCGVCUMDCCDLKP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17-21(16-28-31(17)20-11-5-4-6-12-20)24(32)22-23(18-9-7-10-19(27)15-18)30(26(34)25(22)33)14-8-13-29(2)3/h4-7,9-12,15-16,23,32H,8,13-14H2,1-3H3/t23-/m1/s1.

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

(5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 462.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40830933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).