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]-1H-pyrazole-5-carboxylic acid

C38H34F6N12O6 — CID 159951835

IUPACethyl 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]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.O=C(O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C20H19F3N6O3.C18H15F3N6O3/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;19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30)
InChIKeyOCFFJOAFXOONPO-UHFFFAOYSA-N
MW868.76 g/mol
LogP6.05
Rot. Bonds13

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]-1H-pyrazole-5-carboxylic acid

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]-1H-pyrazole-5-carboxylic acid (PubChem CID 159951835) has the molecular formula C38H34F6N12O6 and a molecular weight of 868.76 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]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 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]-1H-pyrazole-5-carboxylic acid
PubChem CID159951835
Molecular FormulaC38H34F6N12O6
Molecular Weight868.76 g/mol
Exact Mass868.26
IUPAC Nameethyl 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]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.O=C(O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C20H19F3N6O3.C18H15F3N6O3/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;19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30)
InChIKeyOCFFJOAFXOONPO-UHFFFAOYSA-N
XLogP6.05
TPSA245.86 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500868.76
LogP ≤ 56.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

5-{4-[(3-hydroxypropyl)amino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl}-1H-pyrazole-3-carboxylic acid
CID 25120531
5-[4-(3-Hydroxy-propylamino)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-3-carboxylic acid ethyl ester
CID 59333302
Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157104712
ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 158185220
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
2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;methyl 2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoate
CID 175887986
2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944425
methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid
CID 158496921
6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylic acid;methyl 6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylate
CID 158659325
6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylic acid;[6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]methanol
CID 158876648

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]-1H-pyrazole-5-carboxylic acid?
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]-1H-pyrazole-5-carboxylic acid (CID 159951835) 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]-1H-pyrazole-5-carboxylic acid.
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]-1H-pyrazole-5-carboxylic acid?
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]-1H-pyrazole-5-carboxylic acid is CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.O=C(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]-1H-pyrazole-5-carboxylic acid?
The InChIKey is OCFFJOAFXOONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3.C18H15F3N6O3/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;19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30).
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]-1H-pyrazole-5-carboxylic acid?
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]-1H-pyrazole-5-carboxylic acid has a molecular weight of 868.76 g/mol, XLogP of 6.05, 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]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 159951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).