ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide

C39H37F6N13O5 — CID 160938933

About ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide

ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 160938933) has the molecular formula C39H37F6N13O5 and a molecular weight of 881.80 g/mol. Its IUPAC name is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide
• PubChem CID: 160938933
• Molecular Formula: C39H37F6N13O5
• Molecular Weight: 881.80 g/mol
• Exact Mass: 881.29
• IUPAC Name: ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide
• SMILES: CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.CNC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
• InChI: InChI=1S/C20H19F3N6O3.C19H18F3N7O2/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18;1-23-18(31)13-8-12(27-28-13)15-9-25-17-16(24-5-2-6-30)26-11-7-10(19(20,21)22)3-4-14(11)29(15)17/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);3-4,7-9,30H,2,5-6H2,1H3,(H,23,31)(H,24,26)(H,27,28)
• InChIKey: SUGABCCZZASOJO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 237.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.80
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide?

The IUPAC name of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide (CID 160938933) is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide.

What is the SMILES notation for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide?

The canonical SMILES for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide is CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.CNC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.

What is the InChIKey of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide?

The InChIKey is SUGABCCZZASOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3.C19H18F3N7O2/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18;1-23-18(31)13-8-12(27-28-13)15-9-25-17-16(24-5-2-6-30)26-11-7-10(19(20,21)22)3-4-14(11)29(15)17/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);3-4,7-9,30H,2,5-6H2,1H3,(H,23,31)(H,24,26)(H,27,28).

What are the key properties of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide?

ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 881.80 g/mol, XLogP of 5.71, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 160938933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).