dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C47H43BrCs2F9N5O12 — CID 158978740

IUPACdicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(=O)O.COC(=O)c1ccc[nH]1.COC(=O)c1cccn1CC(=O)c1ccc(C(F)(F)F)cc1.N.O=C(CBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cn2cccc12.[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H12F3NO3.C14H9F3N2O.C9H6BrF3O.C6H7NO2.C2H4O2.CH2O3.2Cs.H3N.H/c1-22-14(21)12-3-2-8-19(12)9-13(20)10-4-6-11(7-5-10)15(16,17)18;15-14(16,17)10-5-3-9(4-6-10)11-8-19-7-1-2-12(19)13(20)18-11;10-5-8(14)6-1-3-7(4-2-6)9(11,12)13;1-9-6(8)5-3-2-4-7-5;1-2(3)4;2-1-4-3;;;;/h2-8H,9H2,1H3;1-8H,(H,18,20);1-4H,5H2;2-4,7H,1H3;1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;2*+1;;-1/p-1
InChIKeyJXECPGIUHUFETG-UHFFFAOYSA-M
MW1386.58 g/mol
LogP3.38
Rot. Bonds9

About dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 158978740) has the molecular formula C47H43BrCs2F9N5O12 and a molecular weight of 1386.58 g/mol. Its IUPAC name is dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Namedicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID158978740
Molecular FormulaC47H43BrCs2F9N5O12
Molecular Weight1386.58 g/mol
Exact Mass1385.01
IUPAC Namedicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(=O)O.COC(=O)c1ccc[nH]1.COC(=O)c1cccn1CC(=O)c1ccc(C(F)(F)F)cc1.N.O=C(CBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cn2cccc12.[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H12F3NO3.C14H9F3N2O.C9H6BrF3O.C6H7NO2.C2H4O2.CH2O3.2Cs.H3N.H/c1-22-14(21)12-3-2-8-19(12)9-13(20)10-4-6-11(7-5-10)15(16,17)18;15-14(16,17)10-5-3-9(4-6-10)11-8-19-7-1-2-12(19)13(20)18-11;10-5-8(14)6-1-3-7(4-2-6)9(11,12)13;1-9-6(8)5-3-2-4-7-5;1-2(3)4;2-1-4-3;;;;/h2-8H,9H2,1H3;1-8H,(H,18,20);1-4H,5H2;2-4,7H,1H3;1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;2*+1;;-1/p-1
InChIKeyJXECPGIUHUFETG-UHFFFAOYSA-M
XLogP3.38
TPSA266.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.58
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

dipotassium;acetic acid;azane;1-[4-[4-(2-bromoacetyl)phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone;ethyl 4-fluoro-1-[2-oxo-2-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]ethyl]pyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;7-fluoro-3-(4-piperidin-4-ylphenyl)-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;oxido formate
CID 157987813
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
magnesium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;3-(4-bromophenyl)-6,7-difluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;6,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-4,5-difluoropyrrole-2-carboxylate;ethyl 4,5-difluoro-1H-pyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;methyl 4-(6,7-difluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158154126
magnesium;dipotassium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-4-fluoropyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;oxido formate;chloride
CID 161263668
dicesium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;3-(4-tert-butylphenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]-4-fluoropyrrole-2-carboxylate;methyl 4-fluoro-1H-pyrrole-2-carboxylate;oxido formate
CID 161936507

Frequently Asked Questions

What is the IUPAC name of dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 158978740) is dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CC(=O)O.COC(=O)c1ccc[nH]1.COC(=O)c1cccn1CC(=O)c1ccc(C(F)(F)F)cc1.N.O=C(CBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cn2cccc12.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JXECPGIUHUFETG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3NO3.C14H9F3N2O.C9H6BrF3O.C6H7NO2.C2H4O2.CH2O3.2Cs.H3N.H/c1-22-14(21)12-3-2-8-19(12)9-13(20)10-4-6-11(7-5-10)15(16,17)18;15-14(16,17)10-5-3-9(4-6-10)11-8-19-7-1-2-12(19)13(20)18-11;10-5-8(14)6-1-3-7(4-2-6)9(11,12)13;1-9-6(8)5-3-2-4-7-5;1-2(3)4;2-1-4-3;;;;/h2-8H,9H2,1H3;1-8H,(H,18,20);1-4H,5H2;2-4,7H,1H3;1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;2*+1;;-1/p-1.
What are the key properties of dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 1386.58 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetic acid;azane;2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone;hydride;methyl 1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate;oxido formate;3-[4-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 158978740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).