4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine

C24H25Cl2N5O3 — CID 12912200

About 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine

4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine (PubChem CID 12912200) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine
• PubChem CID: 12912200
• Molecular Formula: C24H25Cl2N5O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.13
• IUPAC Name: 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine
• SMILES: CCn1nc(C)c2c(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc(C)nc21
• InChI: InChI=1S/C24H25Cl2N5O3/c1-4-31-23-22(16(3)29-31)21(9-15(2)28-23)32-11-18-12-33-24(34-18,13-30-8-7-27-14-30)19-6-5-17(25)10-20(19)26/h5-10,14,18H,4,11-13H2,1-3H3
• InChIKey: LUUPERKXBBZDSU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 76.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine?

The IUPAC name of 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine (CID 12912200) is 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine.

What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine?

The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine is CCn1nc(C)c2c(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc(C)nc21.

What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine?

The InChIKey is LUUPERKXBBZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c1-4-31-23-22(16(3)29-31)21(9-15(2)28-23)32-11-18-12-33-24(34-18,13-30-8-7-27-14-30)19-6-5-17(25)10-20(19)26/h5-10,14,18H,4,11-13H2,1-3H3.

What are the key properties of 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine?

4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine has a molecular weight of 502.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 12912200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).