3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C28H29N7O3 — CID 70837365

About 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 70837365) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• PubChem CID: 70837365
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• SMILES: Cn1cc(CN2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cn1
• InChI: InChI=1S/C28H29N7O3/c1-31-18-21(17-29-31)19-32-13-15-33(16-14-32)22-10-8-20(9-11-22)5-4-12-34-26-25(30-35(34)38)27(36)23-6-2-3-7-24(23)28(26)37/h2-3,6-11,17-18H,4-5,12-16,19H2,1H3
• InChIKey: PDYWGKQGKFEJQD-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The IUPAC name of 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 70837365) is 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

What is the SMILES notation for 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The canonical SMILES for 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is Cn1cc(CN2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cn1.

What is the InChIKey of 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The InChIKey is PDYWGKQGKFEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-31-18-21(17-29-31)19-32-13-15-33(16-14-32)22-10-8-20(9-11-22)5-4-12-34-26-25(30-35(34)38)27(36)23-6-2-3-7-24(23)28(26)37/h2-3,6-11,17-18H,4-5,12-16,19H2,1H3.

What are the key properties of 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 511.59 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 70837365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).