4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid

C87H79Cl4F3N12O10S — CID 159188895

IUPAC4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)OCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F.O=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.[N-]=[N+]=NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C22H21ClN2O4S.C21H18ClN5O.C21H20ClN3O.C21H19ClN2O2.C2HF3O2/c1-30(27,28)29-11-10-18-14-24-22(26)20-13-19(16-8-5-9-17(23)12-16)21(25(18)20)15-6-3-2-4-7-15;22-16-8-4-7-15(11-16)18-12-19-21(28)24-13-17(9-10-25-26-23)27(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14H2,1H3,(H,24,26);1-8,11-12,17H,9-10,13H2,(H,24,28);1-8,11-12,17H,9-10,13,23H2,(H,24,26);1-8,11-12,17,25H,9-10,13H2,(H,23,26);(H,6,7)
InChIKeyIMSSDDOOYIBNLZ-UHFFFAOYSA-N
MW1683.54 g/mol
LogP18.47
Rot. Bonds19

About 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid

4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 159188895) has the molecular formula C87H79Cl4F3N12O10S and a molecular weight of 1683.54 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID159188895
Molecular FormulaC87H79Cl4F3N12O10S
Molecular Weight1683.54 g/mol
Exact Mass1680.45
IUPAC Name4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)OCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F.O=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.[N-]=[N+]=NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C22H21ClN2O4S.C21H18ClN5O.C21H20ClN3O.C21H19ClN2O2.C2HF3O2/c1-30(27,28)29-11-10-18-14-24-22(26)20-13-19(16-8-5-9-17(23)12-16)21(25(18)20)15-6-3-2-4-7-15;22-16-8-4-7-15(11-16)18-12-19-21(28)24-13-17(9-10-25-26-23)27(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14H2,1H3,(H,24,26);1-8,11-12,17H,9-10,13H2,(H,24,28);1-8,11-12,17H,9-10,13,23H2,(H,24,26);1-8,11-12,17,25H,9-10,13H2,(H,23,26);(H,6,7)
InChIKeyIMSSDDOOYIBNLZ-UHFFFAOYSA-N
XLogP18.47
TPSA311.80 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001683.54
LogP ≤ 518.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde;2,2,2-trifluoroacetic acid
CID 160449936
4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate
CID 157386345
4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea
CID 159168518
2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane
CID 159451447
7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
CID 159980841
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1R)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1R)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane
CID 160289601
2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane
CID 160716978

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid (CID 159188895) is 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid is CS(=O)(=O)OCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F.O=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.[N-]=[N+]=NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.
What is the InChIKey of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is IMSSDDOOYIBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S.C21H18ClN5O.C21H20ClN3O.C21H19ClN2O2.C2HF3O2/c1-30(27,28)29-11-10-18-14-24-22(26)20-13-19(16-8-5-9-17(23)12-16)21(25(18)20)15-6-3-2-4-7-15;22-16-8-4-7-15(11-16)18-12-19-21(28)24-13-17(9-10-25-26-23)27(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14H2,1H3,(H,24,26);1-8,11-12,17H,9-10,13H2,(H,24,28);1-8,11-12,17H,9-10,13,23H2,(H,24,26);1-8,11-12,17,25H,9-10,13H2,(H,23,26);(H,6,7).
What are the key properties of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid?
4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 1683.54 g/mol, XLogP of 18.47, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159188895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).