1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane

C58H63Cl2IN14O12 — CID 157483961

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane (PubChem CID 157483961) has the molecular formula C58H63Cl2IN14O12 and a molecular weight of 1346.04 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane
• PubChem CID: 157483961
• Molecular Formula: C58H63Cl2IN14O12
• Molecular Weight: 1346.04 g/mol
• Exact Mass: 1344.32
• IUPAC Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane
• SMILES: C.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl
• InChI: InChI=1S/C22H24ClN7O2.C22H22ClN7O2.C13H13IO8.CH4/c2*1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14;/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);4-7H,1-3H3;1H4
• InChIKey: BWMIUXBKUSQCMA-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 285.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.04
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane?

The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane (CID 157483961) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane.

What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane?

The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane is C.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane?

The InChIKey is BWMIUXBKUSQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2.C22H22ClN7O2.C13H13IO8.CH4/c2*1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14;/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);4-7H,1-3H3;1H4.

What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane?

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane has a molecular weight of 1346.04 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;methane is sourced from PubChem (CID 157483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).