2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide

C29H23ClN8O4 — CID 147803259

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide (PubChem CID 147803259) has the molecular formula C29H23ClN8O4 and a molecular weight of 583.01 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide
• PubChem CID: 147803259
• Molecular Formula: C29H23ClN8O4
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.15
• IUPAC Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C29H23ClN8O4/c30-24-23-25(18-9-3-1-4-10-18)34-37(29(23)33-32-26(24)19-11-5-2-6-12-19)17-22(39)31-16-8-7-13-20-14-15-21(38(40)41)28-27(20)35-42-36-28/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39)
• InChIKey: OHUHPDWABPGJJZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 154.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide?

The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide (CID 147803259) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide?

The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide?

The InChIKey is OHUHPDWABPGJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN8O4/c30-24-23-25(18-9-3-1-4-10-18)34-37(29(23)33-32-26(24)19-11-5-2-6-12-19)17-22(39)31-16-8-7-13-20-14-15-21(38(40)41)28-27(20)35-42-36-28/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39).

What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide?

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide has a molecular weight of 583.01 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide is sourced from PubChem (CID 147803259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).