acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine

C46H53Cl3FN13O8+2 — CID 157432774

About acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine

acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine (PubChem CID 157432774) has the molecular formula C46H53Cl3FN13O8+2 and a molecular weight of 1041.37 g/mol. Its IUPAC name is acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine.

Molecular Properties

• Compound Name: acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine
• PubChem CID: 157432774
• Molecular Formula: C46H53Cl3FN13O8+2
• Molecular Weight: 1041.37 g/mol
• Exact Mass: 1039.32
• IUPAC Name: acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine
• SMILES: CC(=O)O.Cc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3ncc4cc[n+](O)cc43)CC2)c(F)cc1Cl.OO.O[n+]1ccc2cn[nH]c2c1.c1cc2cn[nH]c2cn1
• InChI: InChI=1S/C19H20ClFN5O2.C13H16Cl2N2O.C6H5N3O.C6H5N3.C2H4O2.H2O2/c1-13-8-17(16(21)9-15(13)20)23-4-6-24(7-5-23)19(27)12-26-18-11-25(28)3-2-14(18)10-22-26;1-10-8-11(2-3-12(10)15)16-4-6-17(7-5-16)13(18)9-14;10-9-2-1-5-3-7-8-6(5)4-9;1-2-7-4-6-5(1)3-8-9-6;1-2(3)4;1-2/h2-3,8-11,28H,4-7,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-4,10H;1-4H,(H,8,9);1H3,(H,3,4);1-2H/q+1;;;;;/p+1
• InChIKey: NHMFWCAGUFZGCP-UHFFFAOYSA-O
• XLogP: 5.70
• TPSA: 261.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.37
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine?

The IUPAC name of acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine (CID 157432774) is acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine.

What is the SMILES notation for acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine?

The canonical SMILES for acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine is CC(=O)O.Cc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3ncc4cc[n+](O)cc43)CC2)c(F)cc1Cl.OO.O[n+]1ccc2cn[nH]c2c1.c1cc2cn[nH]c2cn1.

What is the InChIKey of acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine?

The InChIKey is NHMFWCAGUFZGCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClFN5O2.C13H16Cl2N2O.C6H5N3O.C6H5N3.C2H4O2.H2O2/c1-13-8-17(16(21)9-15(13)20)23-4-6-24(7-5-23)19(27)12-26-18-11-25(28)3-2-14(18)10-22-26;1-10-8-11(2-3-12(10)15)16-4-6-17(7-5-16)13(18)9-14;10-9-2-1-5-3-7-8-6(5)4-9;1-2-7-4-6-5(1)3-8-9-6;1-2(3)4;1-2/h2-3,8-11,28H,4-7,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-4,10H;1-4H,(H,8,9);1H3,(H,3,4);1-2H/q+1;;;;;/p+1.

What are the key properties of acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine?

acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine has a molecular weight of 1041.37 g/mol, XLogP of 5.70, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-(6-hydroxypyrazolo[5,4-c]pyridin-6-ium-1-yl)ethanone;hydrogen peroxide;6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium;1H-pyrazolo[5,4-c]pyridine is sourced from PubChem (CID 157432774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).