1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione

C27H28ClN5O4 — CID 154849539

About 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione

1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 154849539) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione
• PubChem CID: 154849539
• Molecular Formula: C27H28ClN5O4
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCC(CO)(c2ccccc2)C1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
• InChI: InChI=1S/C27H28ClN5O4/c28-23-22(17-29-33(24(23)35)21-9-5-2-6-10-21)30-13-15-31(16-14-30)25(36)26(37)32-12-11-27(18-32,19-34)20-7-3-1-4-8-20/h1-10,17,34H,11-16,18-19H2
• InChIKey: SIJYNIOGJAEMIY-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione (CID 154849539) is 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(CO)(c2ccccc2)C1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.

What is the InChIKey of 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione?

The InChIKey is SIJYNIOGJAEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c28-23-22(17-29-33(24(23)35)21-9-5-2-6-10-21)30-13-15-31(16-14-30)25(36)26(37)32-12-11-27(18-32,19-34)20-7-3-1-4-8-20/h1-10,17,34H,11-16,18-19H2.

What are the key properties of 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione?

1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 522.01 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 154849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).