[7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium

C29H25ClN9O4+ — CID 123559008

About [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium

[7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium (PubChem CID 123559008) has the molecular formula C29H25ClN9O4+ and a molecular weight of 599.03 g/mol. Its IUPAC name is [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium
• PubChem CID: 123559008
• Molecular Formula: C29H25ClN9O4+
• Molecular Weight: 599.03 g/mol
• Exact Mass: 598.17
• IUPAC Name: [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1ccc(NCCCNC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)c2nonc12
• InChI: InChI=1S/C29H24ClN9O4/c1-42-39(41)21-14-13-20(27-28(21)37-43-36-27)31-15-8-16-32-22(40)17-38-29-23(25(35-38)18-9-4-2-5-10-18)24(30)26(33-34-29)19-11-6-3-7-12-19/h2-7,9-14H,8,15-17H2,1H3,(H-,31,32,37,40,41)/p+1
• InChIKey: AUOSYNSWOWWEMJ-UHFFFAOYSA-O
• XLogP: 4.94
• TPSA: 152.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium?

The IUPAC name of [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium (CID 123559008) is [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium.

What is the SMILES notation for [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium?

The canonical SMILES for [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(NCCCNC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)c2nonc12.

What is the InChIKey of [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium?

The InChIKey is AUOSYNSWOWWEMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24ClN9O4/c1-42-39(41)21-14-13-20(27-28(21)37-43-36-27)31-15-8-16-32-22(40)17-38-29-23(25(35-38)18-9-4-2-5-10-18)24(30)26(33-34-29)19-11-6-3-7-12-19/h2-7,9-14H,8,15-17H2,1H3,(H-,31,32,37,40,41)/p+1.

What are the key properties of [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium?

[7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium has a molecular weight of 599.03 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123559008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).