dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride

C119H145BrClCs2LiN28O26 — CID 160531476

About dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride

dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride (PubChem CID 160531476) has the molecular formula C119H145BrClCs2LiN28O26 and a molecular weight of 2771.75 g/mol. Its IUPAC name is dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride
• PubChem CID: 160531476
• Molecular Formula: C119H145BrClCs2LiN28O26
• Molecular Weight: 2771.75 g/mol
• Exact Mass: 2768.80
• IUPAC Name: dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride
• SMILES: CC1(CCBr)OCCO1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(CCC(C)=O)c1.CCOC(=O)c1cnn(CCC2(C)OCCO2)c1.CCOC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.CCOC(=O)c1cnn(CCc2ccc3cccnc3n2)c1.CCOC(=O)c1cnn(CCc2ccc3cccnc3n2)c1.CCOC(=O)c1cnn(Cc2cc3cccnc3nc2C)c1.Cl.Nc1ncccc1C=O.O=C(O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
• InChI: InChI=1S/C16H16N4O2.C16H20N4O2.2C16H16N4O2.C14H16N4O2.C12H18N2O4.C10H14N2O3.C6H11BrO2.C6H8N2O2.C6H6N2O.CH2O3.ClH.2Cs.Li.H2O.H/c1-3-22-16(21)14-8-18-20(10-14)9-13-7-12-5-4-6-17-15(12)19-11(13)2;3*1-2-22-16(21)13-10-18-20(11-13)9-7-14-6-5-12-4-3-8-17-15(12)19-14;19-14(20)11-8-16-18(9-11)7-5-12-4-3-10-2-1-6-15-13(10)17-12;1-3-16-11(15)10-8-13-14(9-10)5-4-12(2)17-6-7-18-12;1-3-15-10(14)9-6-11-12(7-9)5-4-8(2)13;1-6(2-3-7)8-4-5-9-6;1-2-10-6(9)5-3-7-8-4-5;7-6-5(4-9)2-1-3-8-6;2-1-4-3;;;;;;/h4-8,10H,3,9H2,1-2H3;5-6,10-11H,2-4,7-9H2,1H3,(H,17,19);2*3-6,8,10-11H,2,7,9H2,1H3;3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;2-5H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H,(H2,7,8);1,3H;1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2
• InChIKey: SOTPYJFSLKEPPU-UHFFFAOYSA-L
• XLogP: 5.14
• TPSA: 691.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 52
• Rotatable Bonds: 39
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2771.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride?

The IUPAC name of dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride (CID 160531476) is dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride.

What is the SMILES notation for dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride?

The canonical SMILES for dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride is CC1(CCBr)OCCO1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(CCC(C)=O)c1.CCOC(=O)c1cnn(CCC2(C)OCCO2)c1.CCOC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.CCOC(=O)c1cnn(CCc2ccc3cccnc3n2)c1.CCOC(=O)c1cnn(CCc2ccc3cccnc3n2)c1.CCOC(=O)c1cnn(Cc2cc3cccnc3nc2C)c1.Cl.Nc1ncccc1C=O.O=C(O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-].

What is the InChIKey of dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride?

The InChIKey is SOTPYJFSLKEPPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H16N4O2.C16H20N4O2.2C16H16N4O2.C14H16N4O2.C12H18N2O4.C10H14N2O3.C6H11BrO2.C6H8N2O2.C6H6N2O.CH2O3.ClH.2Cs.Li.H2O.H/c1-3-22-16(21)14-8-18-20(10-14)9-13-7-12-5-4-6-17-15(12)19-11(13)2;3*1-2-22-16(21)13-10-18-20(11-13)9-7-14-6-5-12-4-3-8-17-15(12)19-14;19-14(20)11-8-16-18(9-11)7-5-12-4-3-10-2-1-6-15-13(10)17-12;1-3-16-11(15)10-8-13-14(9-10)5-4-12(2)17-6-7-18-12;1-3-15-10(14)9-6-11-12(7-9)5-4-8(2)13;1-6(2-3-7)8-4-5-9-6;1-2-10-6(9)5-3-7-8-4-5;7-6-5(4-9)2-1-3-8-6;2-1-4-3;;;;;;/h4-8,10H,3,9H2,1-2H3;5-6,10-11H,2-4,7-9H2,1H3,(H,17,19);2*3-6,8,10-11H,2,7,9H2,1H3;3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;2-5H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H,(H2,7,8);1,3H;1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2.

What are the key properties of dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride?

dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 2771.75 g/mol, XLogP of 5.14, 39 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carboxylate;bis(ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate);ethyl 1-(3-oxobutyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 160531476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).