1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C23H25F3N8O3 — CID 52946706

About 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 52946706) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 52946706
• Molecular Formula: C23H25F3N8O3
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
• InChI: InChI=1S/C23H25F3N8O3/c1-32-20-15(19(31-32)21(27)35)5-3-13-12-28-22(30-18(13)20)29-16-11-14(4-6-17(16)37-23(24,25)26)33-7-9-34(2,36)10-8-33/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30)
• InChIKey: WDYNAWBNNIUDEQ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 52946706) is 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2.

What is the InChIKey of 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is WDYNAWBNNIUDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-32-20-15(19(31-32)21(27)35)5-3-13-12-28-22(30-18(13)20)29-16-11-14(4-6-17(16)37-23(24,25)26)33-7-9-34(2,36)10-8-33/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30).

What are the key properties of 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 52946706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).