[2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one

C53H52Cl2N12O8S2 — CID 161485426

About [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one

[2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 161485426) has the molecular formula C53H52Cl2N12O8S2 and a molecular weight of 1120.11 g/mol. Its IUPAC name is [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
• PubChem CID: 161485426
• Molecular Formula: C53H52Cl2N12O8S2
• Molecular Weight: 1120.11 g/mol
• Exact Mass: 1118.28
• IUPAC Name: [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
• SMILES: C#CCCCOc1c(N2CCN(S(=O)(=O)Cc3cc[n+](C(=C=[N-])C#N)cc3)CC2)cnn(-c2cccc(Cl)c2)c1=O.C#CCCCOc1c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn(-c2cccc(Cl)c2)c1=O
• InChI: InChI=1S/C28H26ClN7O4S.C25H26ClN5O4S/c1-2-3-4-16-40-27-26(20-32-36(28(27)37)24-7-5-6-23(29)17-24)34-12-14-35(15-13-34)41(38,39)21-22-8-10-33(11-9-22)25(18-30)19-31;1-2-3-4-16-35-24-23(18-28-31(25(24)32)22-7-5-6-21(26)17-22)29-12-14-30(15-13-29)36(33,34)19-20-8-10-27-11-9-20/h1,5-11,17,20H,3-4,12-16,21H2;1,5-11,17-18H,3-4,12-16,19H2
• InChIKey: WEXKEHYDOABTBH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 232.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.11
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?

The IUPAC name of [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one (CID 161485426) is [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one.

What is the SMILES notation for [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?

The canonical SMILES for [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one is C#CCCCOc1c(N2CCN(S(=O)(=O)Cc3cc[n+](C(=C=[N-])C#N)cc3)CC2)cnn(-c2cccc(Cl)c2)c1=O.C#CCCCOc1c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn(-c2cccc(Cl)c2)c1=O.

What is the InChIKey of [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?

The InChIKey is WEXKEHYDOABTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O4S.C25H26ClN5O4S/c1-2-3-4-16-40-27-26(20-32-36(28(27)37)24-7-5-6-23(29)17-24)34-12-14-35(15-13-34)41(38,39)21-22-8-10-33(11-9-22)25(18-30)19-31;1-2-3-4-16-35-24-23(18-28-31(25(24)32)22-7-5-6-21(26)17-22)29-12-14-30(15-13-29)36(33,34)19-20-8-10-27-11-9-20/h1,5-11,17,20H,3-4,12-16,21H2;1,5-11,17-18H,3-4,12-16,19H2.

What are the key properties of [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one?

[2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 1120.11 g/mol, XLogP of 4.95, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[1-(3-chlorophenyl)-6-oxo-5-pent-4-ynoxypyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]pyridin-1-ium-1-yl]-2-cyanoethenylidene]azanide;2-(3-chlorophenyl)-4-pent-4-ynoxy-5-[4-(pyridin-4-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 161485426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).