3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine

C53H51Cl2N11O2 — CID 159368219

About 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine

3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine (PubChem CID 159368219) has the molecular formula C53H51Cl2N11O2 and a molecular weight of 944.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine
• PubChem CID: 159368219
• Molecular Formula: C53H51Cl2N11O2
• Molecular Weight: 944.97 g/mol
• Exact Mass: 943.36
• IUPAC Name: 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine
• SMILES: Cc1ccc(-c2nn(C3CCOCC3)c3ccncc23)cc1.Clc1ccc(-c2nn(C3CCOC3)c3ccncc23)cc1.[C-]#[N+]CN1CCC(n2nc(-c3ccc(Cl)cc3)c3cnccc32)CC1
• InChI: InChI=1S/C19H18ClN5.C18H19N3O.C16H14ClN3O/c1-21-13-24-10-7-16(8-11-24)25-18-6-9-22-12-17(18)19(23-25)14-2-4-15(20)5-3-14;1-13-2-4-14(5-3-13)18-16-12-19-9-6-17(16)21(20-18)15-7-10-22-11-8-15;17-12-3-1-11(2-4-12)16-14-9-18-7-5-15(14)20(19-16)13-6-8-21-10-13/h2-6,9,12,16H,7-8,10-11,13H2;2-6,9,12,15H,7-8,10-11H2,1H3;1-5,7,9,13H,6,8,10H2
• InChIKey: LJKCDNXLQABKAD-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 118.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.97
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine?

The IUPAC name of 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine (CID 159368219) is 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine?

The canonical SMILES for 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine is Cc1ccc(-c2nn(C3CCOCC3)c3ccncc23)cc1.Clc1ccc(-c2nn(C3CCOC3)c3ccncc23)cc1.[C-]#[N+]CN1CCC(n2nc(-c3ccc(Cl)cc3)c3cnccc32)CC1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine?

The InChIKey is LJKCDNXLQABKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5.C18H19N3O.C16H14ClN3O/c1-21-13-24-10-7-16(8-11-24)25-18-6-9-22-12-17(18)19(23-25)14-2-4-15(20)5-3-14;1-13-2-4-14(5-3-13)18-16-12-19-9-6-17(16)21(20-18)15-7-10-22-11-8-15;17-12-3-1-11(2-4-12)16-14-9-18-7-5-15(14)20(19-16)13-6-8-21-10-13/h2-6,9,12,16H,7-8,10-11,13H2;2-6,9,12,15H,7-8,10-11H2,1H3;1-5,7,9,13H,6,8,10H2.

What are the key properties of 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine?

3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine has a molecular weight of 944.97 g/mol, XLogP of 11.74, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[1-(isocyanomethyl)piperidin-4-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-(oxolan-3-yl)pyrazolo[4,3-c]pyridine;3-(4-methylphenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 159368219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).