4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine

C26H21ClN4 — CID 91136284

About 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine

4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 91136284) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 91136284
• Molecular Formula: C26H21ClN4
• Molecular Weight: 424.94 g/mol
• Exact Mass: 424.15
• IUPAC Name: 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
• SMILES: [C-]#[N+]C1C(CCC)=Nc2n[nH]c(-c3ccc4ccccc4c3)c2C1c1ccccc1Cl
• InChI: InChI=1S/C26H21ClN4/c1-3-8-21-25(28-2)22(19-11-6-7-12-20(19)27)23-24(30-31-26(23)29-21)18-14-13-16-9-4-5-10-17(16)15-18/h4-7,9-15,22,25H,3,8H2,1H3,(H,30,31)
• InChIKey: SHTQOCWIMWBZFM-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 45.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.94
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (CID 91136284) is 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is [C-]#[N+]C1C(CCC)=Nc2n[nH]c(-c3ccc4ccccc4c3)c2C1c1ccccc1Cl.

What is the InChIKey of 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is SHTQOCWIMWBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c1-3-8-21-25(28-2)22(19-11-6-7-12-20(19)27)23-24(30-31-26(23)29-21)18-14-13-16-9-4-5-10-17(16)15-18/h4-7,9-15,22,25H,3,8H2,1H3,(H,30,31).

What are the key properties of 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?

4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 424.94 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 91136284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).