1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane

C46H56Cl2N14O7 — CID 172957737

About 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane (PubChem CID 172957737) has the molecular formula C46H56Cl2N14O7 and a molecular weight of 987.95 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane
• PubChem CID: 172957737
• Molecular Formula: C46H56Cl2N14O7
• Molecular Weight: 987.95 g/mol
• Exact Mass: 986.38
• IUPAC Name: 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane
• SMILES: C.COC(OC)OC.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(/C(N)=N/O)c4cccnc43)CC2)ccc1Cl
• InChI: InChI=1S/C21H20ClN7O2.C20H22ClN7O2.C4H10O3.CH4/c1-14-11-15(4-5-17(14)22)27-7-9-28(10-8-27)18(30)12-29-21-16(3-2-6-23-21)19(25-29)20-24-13-31-26-20;1-13-11-14(4-5-16(13)21)26-7-9-27(10-8-26)17(29)12-28-20-15(3-2-6-23-20)18(24-28)19(22)25-30;1-5-4(6-2)7-3;/h2-6,11,13H,7-10,12H2,1H3;2-6,11,30H,7-10,12H2,1H3,(H2,22,25);4H,1-3H3;1H4
• InChIKey: IIJKDUKCRZXPMS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 233.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane?

The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane (CID 172957737) is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane.

What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane?

The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane is C.COC(OC)OC.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(/C(N)=N/O)c4cccnc43)CC2)ccc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane?

The InChIKey is IIJKDUKCRZXPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2.C20H22ClN7O2.C4H10O3.CH4/c1-14-11-15(4-5-17(14)22)27-7-9-28(10-8-27)18(30)12-29-21-16(3-2-6-23-21)19(25-29)20-24-13-31-26-20;1-13-11-14(4-5-16(13)21)26-7-9-27(10-8-26)17(29)12-28-20-15(3-2-6-23-20)18(24-28)19(22)25-30;1-5-4(6-2)7-3;/h2-6,11,13H,7-10,12H2,1H3;2-6,11,30H,7-10,12H2,1H3,(H2,22,25);4H,1-3H3;1H4.

What are the key properties of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane?

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane has a molecular weight of 987.95 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N'-hydroxypyrazolo[5,4-b]pyridine-3-carboximidamide;methane;trimethoxymethane is sourced from PubChem (CID 172957737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).