5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one

C27H32ClN5O3 — CID 10994812

About 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one

5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one (PubChem CID 10994812) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one
• PubChem CID: 10994812
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one
• SMILES: COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
• InChI: InChI=1S/C27H32ClN5O3/c1-19(34)24-25(20-8-5-4-6-9-20)30-31(2)27(35)26(24)29-12-7-13-32-14-16-33(17-15-32)22-18-21(28)10-11-23(22)36-3/h4-6,8-11,18,29H,7,12-17H2,1-3H3
• InChIKey: NRYJUVLALBJESR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?

The IUPAC name of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one (CID 10994812) is 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one.

What is the SMILES notation for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?

The canonical SMILES for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one is COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1.

What is the InChIKey of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?

The InChIKey is NRYJUVLALBJESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-19(34)24-25(20-8-5-4-6-9-20)30-31(2)27(35)26(24)29-12-7-13-32-14-16-33(17-15-32)22-18-21(28)10-11-23(22)36-3/h4-6,8-11,18,29H,7,12-17H2,1-3H3.

What are the key properties of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?

5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one has a molecular weight of 510.04 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one is sourced from PubChem (CID 10994812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).