4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine

C21H16Cl2N6 — CID 25148231

About 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine

4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine (PubChem CID 25148231) has the molecular formula C21H16Cl2N6 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine
• PubChem CID: 25148231
• Molecular Formula: C21H16Cl2N6
• Molecular Weight: 423.31 g/mol
• Exact Mass: 422.08
• IUPAC Name: 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine
• SMILES: Cc1nc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c(N=[N+]=[N-])c1CCCl
• InChI: InChI=1S/C21H16Cl2N6/c1-13-17(11-12-22)20(26-28-24)18-19(14-7-9-15(23)10-8-14)27-29(21(18)25-13)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
• InChIKey: YTUAEFCNWGTESP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 79.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.31
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine?

The IUPAC name of 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine (CID 25148231) is 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine.

What is the SMILES notation for 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine?

The canonical SMILES for 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine is Cc1nc2c(c(-c3ccc(Cl)cc3)nn2-c2ccccc2)c(N=[N+]=[N-])c1CCCl.

What is the InChIKey of 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine?

The InChIKey is YTUAEFCNWGTESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6/c1-13-17(11-12-22)20(26-28-24)18-19(14-7-9-15(23)10-8-14)27-29(21(18)25-13)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3.

What are the key properties of 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine?

4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine has a molecular weight of 423.31 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-5-(2-chloroethyl)-3-(4-chlorophenyl)-6-methyl-1-phenylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 25148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).