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

C127H141BrClCs2F24LiN28O26 — CID 158176549

IUPACdicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride
SMILESCC1(CCBr)OCCO1.CCOC(=O)c1cn(CCC(C)=O)nc1C(F)(F)F.CCOC(=O)c1cn(CCC2(C)OCCO2)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3cccnc3n2)nc1C(F)(F)F.CCOC(=O)c1cn(Cc2cc3cccnc3nc2C)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Nc1ncccc1C=O.O=C(O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
InChIInChI=1S/C17H15F3N4O2.2C17H19F3N4O2.C17H15F3N4O2.C15H15F3N4O2.C13H17F3N2O4.C11H13F3N2O3.C7H7F3N2O2.C6H11BrO2.C6H6N2O.CH2O3.ClH.2Cs.Li.H2O.H/c1-3-26-16(25)13-9-24(23-14(13)17(18,19)20)8-12-7-11-5-4-6-21-15(11)22-10(12)2;3*1-2-26-16(25)13-10-24(23-14(13)17(18,19)20)9-7-12-6-5-11-4-3-8-21-15(11)22-12;16-15(17,18)12-11(14(23)24)8-22(21-12)7-5-10-4-3-9-2-1-6-19-13(9)20-10;1-3-20-11(19)9-8-18(17-10(9)13(14,15)16)5-4-12(2)21-6-7-22-12;1-3-19-10(18)8-6-16(5-4-7(2)17)15-9(8)11(12,13)14;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;2-1-4-3;;;;;;/h4-7,9H,3,8H2,1-2H3;2*5-6,10H,2-4,7-9H2,1H3,(H,21,22);3-6,8,10H,2,7,9H2,1H3;3-4,8H,1-2,5-7H2,(H,19,20)(H,23,24);8H,3-7H2,1-2H3;6H,3-5H2,1-2H3;3H,2H2,1H3,(H,11,12);2-5H2,1H3;1-4H,(H2,7,8);1,3H;1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyNAVIHFBZZFWWEP-UHFFFAOYSA-L
MW3319.75 g/mol
LogP13.10
Rot. Bonds39

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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride (PubChem CID 158176549) has the molecular formula C127H141BrClCs2F24LiN28O26 and a molecular weight of 3319.75 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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

Compound Namedicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride
PubChem CID158176549
Molecular FormulaC127H141BrClCs2F24LiN28O26
Molecular Weight3319.75 g/mol
Exact Mass3316.73
IUPAC Namedicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;ethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride
SMILESCC1(CCBr)OCCO1.CCOC(=O)c1cn(CCC(C)=O)nc1C(F)(F)F.CCOC(=O)c1cn(CCC2(C)OCCO2)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3cccnc3n2)nc1C(F)(F)F.CCOC(=O)c1cn(Cc2cc3cccnc3nc2C)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Nc1ncccc1C=O.O=C(O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
InChIInChI=1S/C17H15F3N4O2.2C17H19F3N4O2.C17H15F3N4O2.C15H15F3N4O2.C13H17F3N2O4.C11H13F3N2O3.C7H7F3N2O2.C6H11BrO2.C6H6N2O.CH2O3.ClH.2Cs.Li.H2O.H/c1-3-26-16(25)13-9-24(23-14(13)17(18,19)20)8-12-7-11-5-4-6-21-15(11)22-10(12)2;3*1-2-26-16(25)13-10-24(23-14(13)17(18,19)20)9-7-12-6-5-11-4-3-8-21-15(11)22-12;16-15(17,18)12-11(14(23)24)8-22(21-12)7-5-10-4-3-9-2-1-6-19-13(9)20-10;1-3-20-11(19)9-8-18(17-10(9)13(14,15)16)5-4-12(2)21-6-7-22-12;1-3-19-10(18)8-6-16(5-4-7(2)17)15-9(8)11(12,13)14;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;2-1-4-3;;;;;;/h4-7,9H,3,8H2,1-2H3;2*5-6,10H,2-4,7-9H2,1H3,(H,21,22);3-6,8,10H,2,7,9H2,1H3;3-4,8H,1-2,5-7H2,(H,19,20)(H,23,24);8H,3-7H2,1-2H3;6H,3-5H2,1-2H3;3H,2H2,1H3,(H,11,12);2-5H2,1H3;1-4H,(H2,7,8);1,3H;1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyNAVIHFBZZFWWEP-UHFFFAOYSA-L
XLogP13.10
TPSA690.47 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds39
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.75
LogP ≤ 513.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

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'}

Analyze 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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride with MolForge

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Related Compounds

dicesium;lithium;2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;ethyl 1-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carboxylate;bis(ethyl 1-[3-(1,8-naphthyridin-2-yl)propyl]pyrazole-4-carboxylate);ethyl 1-(4-oxopentyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carboxylate;hydride;methane;oxido formate;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carboxylic acid;hydroxide
CID 157286220
dicesium;lithium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1-(3-oxobutyl)-1,2,4-triazole-3-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylate;methyl 1H-1,2,4-triazole-5-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride
CID 158244584
dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;methyl 1H-imidazole-5-carboxylate;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;methyl 1-(3-oxobutyl)imidazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]imidazole-4-carboxylic acid;hydrochloride
CID 159509839
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
dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid
CID 161366595
dicesium;2-aminopyridine-3-carbaldehyde;2-(2-bromoethyl)-2-methyl-1,3-dioxolane;hydride;bis(methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-3-carboxylate);methyl 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-3-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-3-carboxylate;methyl 1-(3-oxobutyl)pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-3-carboxylate;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-3-carboxylic acid;hydrochloride
CID 161655222
Lithium;2-aminopyridine-3-carbaldehyde;methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]triazole-4-carboxylate;methyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate;methyl 1-(3-oxobutyl)triazole-4-carboxylate;methyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylic acid;hydroxide;hydrochloride
CID 161698650
Lithium;2-aminopyridine-3-carbaldehyde;methyl 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-3-carboxylate;methyl 2-[(2-methyl-1,8-naphthyridin-3-yl)methyl]pyrazole-3-carboxylate;methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]pyrazole-3-carboxylate;methyl 2-(3-oxobutyl)pyrazole-3-carboxylate;methyl 2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazole-3-carboxylate;2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazole-3-carboxylic acid;hydroxide;hydrochloride
CID 161928812

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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride (CID 158176549) 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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride is CC1(CCBr)OCCO1.CCOC(=O)c1cn(CCC(C)=O)nc1C(F)(F)F.CCOC(=O)c1cn(CCC2(C)OCCO2)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.CCOC(=O)c1cn(CCc2ccc3cccnc3n2)nc1C(F)(F)F.CCOC(=O)c1cn(Cc2cc3cccnc3nc2C)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Nc1ncccc1C=O.O=C(O)c1cn(CCc2ccc3c(n2)NCCC3)nc1C(F)(F)F.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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride?
The InChIKey is NAVIHFBZZFWWEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H15F3N4O2.2C17H19F3N4O2.C17H15F3N4O2.C15H15F3N4O2.C13H17F3N2O4.C11H13F3N2O3.C7H7F3N2O2.C6H11BrO2.C6H6N2O.CH2O3.ClH.2Cs.Li.H2O.H/c1-3-26-16(25)13-9-24(23-14(13)17(18,19)20)8-12-7-11-5-4-6-21-15(11)22-10(12)2;3*1-2-26-16(25)13-10-24(23-14(13)17(18,19)20)9-7-12-6-5-11-4-3-8-21-15(11)22-12;16-15(17,18)12-11(14(23)24)8-22(21-12)7-5-10-4-3-9-2-1-6-19-13(9)20-10;1-3-20-11(19)9-8-18(17-10(9)13(14,15)16)5-4-12(2)21-6-7-22-12;1-3-19-10(18)8-6-16(5-4-7(2)17)15-9(8)11(12,13)14;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-6(2-3-7)8-4-5-9-6;7-6-5(4-9)2-1-3-8-6;2-1-4-3;;;;;;/h4-7,9H,3,8H2,1-2H3;2*5-6,10H,2-4,7-9H2,1H3,(H,21,22);3-6,8,10H,2,7,9H2,1H3;3-4,8H,1-2,5-7H2,(H,19,20)(H,23,24);8H,3-7H2,1-2H3;6H,3-5H2,1-2H3;3H,2H2,1H3,(H,11,12);2-5H2,1H3;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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 3319.75 g/mol, XLogP of 13.10, 39 rotatable bonds, 6 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]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[2-(1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(3-oxobutyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;bis(ethyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate);ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;hydride;oxido formate;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 158176549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).