4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C85H102Cl3IN12O14S3 — CID 161198646

About 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 161198646) has the molecular formula C85H102Cl3IN12O14S3 and a molecular weight of 1845.28 g/mol. Its IUPAC name is 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 161198646
• Molecular Formula: C85H102Cl3IN12O14S3
• Molecular Weight: 1845.28 g/mol
• Exact Mass: 1842.49
• IUPAC Name: 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(I)cc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.CCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)cc1.CCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCCCC)CC2)cc1
• InChI: InChI=1S/C30H37ClN4O5S.C29H37ClN4O5S.C26H28ClIN4O4S/c1-3-4-18-39-26-10-8-23(9-11-26)21-41(37,38)34-16-14-33(15-17-34)27-20-32-35(25-7-5-6-24(31)19-25)29(36)28(27)40-22-30(2)12-13-30;1-3-5-18-38-26-12-10-23(11-13-26)22-40(36,37)33-16-14-32(15-17-33)27-21-31-34(25-9-7-8-24(30)20-25)29(35)28(27)39-19-6-4-2;1-26(9-10-26)18-36-24-23(16-29-32(25(24)33)22-4-2-3-20(27)15-22)30-11-13-31(14-12-30)37(34,35)17-19-5-7-21(28)8-6-19/h5-11,19-20H,3-4,12-18,21-22H2,1-2H3;7-13,20-21H,3-6,14-19,22H2,1-2H3;2-8,15-16H,9-14,17-18H2,1H3
• InChIKey: UURMCFJEBLJZQJ-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 272.68 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.28
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 161198646) is 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(I)cc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.CCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)cc1.CCCCOc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCCCC)CC2)cc1.

What is the InChIKey of 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is UURMCFJEBLJZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5S.C29H37ClN4O5S.C26H28ClIN4O4S/c1-3-4-18-39-26-10-8-23(9-11-26)21-41(37,38)34-16-14-33(15-17-34)27-20-32-35(25-7-5-6-24(31)19-25)29(36)28(27)40-22-30(2)12-13-30;1-3-5-18-38-26-12-10-23(11-13-26)22-40(36,37)33-16-14-32(15-17-33)27-21-31-34(25-9-7-8-24(30)20-25)29(35)28(27)39-19-6-4-2;1-26(9-10-26)18-36-24-23(16-29-32(25(24)33)22-4-2-3-20(27)15-22)30-11-13-31(14-12-30)37(34,35)17-19-5-7-21(28)8-6-19/h5-11,19-20H,3-4,12-18,21-22H2,1-2H3;7-13,20-21H,3-6,14-19,22H2,1-2H3;2-8,15-16H,9-14,17-18H2,1H3.

What are the key properties of 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 1845.28 g/mol, XLogP of 14.11, 33 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 161198646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).