dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide

C117H154BrCs2K2N20NaO33 — CID 158987167

About dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide

dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide (PubChem CID 158987167) has the molecular formula C117H154BrCs2K2N20NaO33 and a molecular weight of 2815.53 g/mol. Its IUPAC name is dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide.

Molecular Properties

• Compound Name: dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide
• PubChem CID: 158987167
• Molecular Formula: C117H154BrCs2K2N20NaO33
• Molecular Weight: 2815.53 g/mol
• Exact Mass: 2812.75
• IUPAC Name: dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide
• SMILES: C=CCCCBr.C=CCCCOc1ccn(C(C)=O)n1.C=CCCCOc1ccn(C(CC(=O)OCC)c2ccc(OC)nc2)n1.C=CCCCOc1ccn[nH]1.CC(=O)N1C=CC(=O)C1.CC(=O)OC(C)=O.CCOC(=O)/C=C/c1ccc(OC)nc1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(OCCCC(C)=O)n1.COc1ccc(C(CC(=O)O)n2ccc(OCCCc3ccc4c(n3)NCCC4)n2)cn1.Nc1ncccc1C=O.O=C1C=CNC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[H-].[H-].[K+].[K+].[Na+].[OH-]
• InChI: InChI=1S/C23H27N5O4.C19H25N3O5.C19H25N3O4.C11H13NO3.C10H14N2O2.C8H12N2O.C6H6N2O.C6H7NO2.C5H9Br.C4H5NO.C4H6O3.2CH2O3.2Cs.2K.Na.H2O.2H/c1-31-20-9-7-17(15-25-20)19(14-22(29)30)28-12-10-21(27-28)32-13-3-5-18-8-6-16-4-2-11-24-23(16)26-18;1-4-26-19(24)12-16(15-7-8-17(25-3)20-13-15)22-10-9-18(21-22)27-11-5-6-14(2)23;1-4-6-7-12-26-18-10-11-22(21-18)16(13-19(23)25-5-2)15-8-9-17(24-3)20-14-15;1-3-15-11(13)7-5-9-4-6-10(14-2)12-8-9;1-3-4-5-8-14-10-6-7-12(11-10)9(2)13;1-2-3-4-7-11-8-5-6-9-10-8;7-6-5(4-9)2-1-3-8-6;1-5(8)7-3-2-6(9)4-7;1-2-3-4-5-6;6-4-1-2-5-3-4;1-3(5)7-4(2)6;2*2-1-4-3;;;;;;;;/h6-10,12,15,19H,2-5,11,13-14H2,1H3,(H,24,26)(H,29,30);7-10,13,16H,4-6,11-12H2,1-3H3;4,8-11,14,16H,1,5-7,12-13H2,2-3H3;4-8H,3H2,1-2H3;3,6-7H,1,4-5,8H2,2H3;2,5-6H,1,3-4,7H2,(H,9,10);1-4H,(H2,7,8);2-3H,4H2,1H3;2H,1,3-5H2;1-2,5H,3H2;1-2H3;2*1,3H;;;;;;1H2;;/q;;;;;;;;;;;;;5*+1;;2*-1/p-3/b;;;7-5+
• InChIKey: SWGYCUCSRPOATB-DMJQAAKWSA-K
• XLogP: -1.36
• TPSA: 704.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 52
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2815.53
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide?

The IUPAC name of dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide (CID 158987167) is dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide.

What is the SMILES notation for dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide?

The canonical SMILES for dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide is C=CCCCBr.C=CCCCOc1ccn(C(C)=O)n1.C=CCCCOc1ccn(C(CC(=O)OCC)c2ccc(OC)nc2)n1.C=CCCCOc1ccn[nH]1.CC(=O)N1C=CC(=O)C1.CC(=O)OC(C)=O.CCOC(=O)/C=C/c1ccc(OC)nc1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(OCCCC(C)=O)n1.COc1ccc(C(CC(=O)O)n2ccc(OCCCc3ccc4c(n3)NCCC4)n2)cn1.Nc1ncccc1C=O.O=C1C=CNC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[H-].[H-].[K+].[K+].[Na+].[OH-].

What is the InChIKey of dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide?

The InChIKey is SWGYCUCSRPOATB-DMJQAAKWSA-K. The full InChI is InChI=1S/C23H27N5O4.C19H25N3O5.C19H25N3O4.C11H13NO3.C10H14N2O2.C8H12N2O.C6H6N2O.C6H7NO2.C5H9Br.C4H5NO.C4H6O3.2CH2O3.2Cs.2K.Na.H2O.2H/c1-31-20-9-7-17(15-25-20)19(14-22(29)30)28-12-10-21(27-28)32-13-3-5-18-8-6-16-4-2-11-24-23(16)26-18;1-4-26-19(24)12-16(15-7-8-17(25-3)20-13-15)22-10-9-18(21-22)27-11-5-6-14(2)23;1-4-6-7-12-26-18-10-11-22(21-18)16(13-19(23)25-5-2)15-8-9-17(24-3)20-14-15;1-3-15-11(13)7-5-9-4-6-10(14-2)12-8-9;1-3-4-5-8-14-10-6-7-12(11-10)9(2)13;1-2-3-4-7-11-8-5-6-9-10-8;7-6-5(4-9)2-1-3-8-6;1-5(8)7-3-2-6(9)4-7;1-2-3-4-5-6;6-4-1-2-5-3-4;1-3(5)7-4(2)6;2*2-1-4-3;;;;;;;;/h6-10,12,15,19H,2-5,11,13-14H2,1H3,(H,24,26)(H,29,30);7-10,13,16H,4-6,11-12H2,1-3H3;4,8-11,14,16H,1,5-7,12-13H2,2-3H3;4-8H,3H2,1-2H3;3,6-7H,1,4-5,8H2,2H3;2,5-6H,1,3-4,7H2,(H,9,10);1-4H,(H2,7,8);2-3H,4H2,1H3;2H,1,3-5H2;1-2,5H,3H2;1-2H3;2*1,3H;;;;;;1H2;;/q;;;;;;;;;;;;;5*+1;;2*-1/p-3/b;;;7-5+;;;;;;;;;;;;;;;;;.

What are the key properties of dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide?

dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide has a molecular weight of 2815.53 g/mol, XLogP of -1.36, 52 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;dipotassium;sodium;acetyl acetate;1-acetyl-2H-pyrrol-3-one;2-aminopyridine-3-carbaldehyde;5-bromopent-1-ene;1,2-dihydropyrrol-3-one;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentoxy)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enoxypyrazol-1-yl)propanoate;ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;hydride;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrazol-1-yl]propanoic acid;oxido formate;5-pent-4-enoxy-1H-pyrazole;1-(3-pent-4-enoxypyrazol-1-yl)ethanone;hydroxide is sourced from PubChem (CID 158987167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).