lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride

C94H116ArCl7LiN25O17P — CID 159756799

IUPAClithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride
SMILESC/C=C(\CC)C(=O)OCC.CC(=O)CC#N.CC(C)(C)OC(=O)NNCc1ccncc1.CCC(=CNc1cc(C)nn1Cc1ccncc1)CC.CCc1cnc2c(c(C)nn2Cc2ccncc2)c1Cl.Cc1cc(N)n(Cc2ccncc2)n1.Cc1nn(Cc2ccncc2)c2nccc(Cl)c12.Cl.ClCc1ccncc1.N.NNCc1ccncc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Ar].[Li+].[OH-]
InChIInChI=1S/C16H22N4.C15H15ClN4.C13H11ClN4.C11H17N3O2.C10H12N4.C8H14O2.C6H6ClN.C6H9N3.C4H5NO.5CO2.Ar.Cl3OP.ClH.Li.H3N.H2O/c1-4-14(5-2)11-18-16-10-13(3)19-20(16)12-15-6-8-17-9-7-15;1-3-12-8-18-15-13(14(12)16)10(2)19-20(15)9-11-4-6-17-7-5-11;1-9-12-11(14)4-7-16-13(12)18(17-9)8-10-2-5-15-6-3-10;1-11(2,3)16-10(15)14-13-8-9-4-6-12-7-5-9;1-8-6-10(11)14(13-8)7-9-2-4-12-5-3-9;1-4-7(5-2)8(9)10-6-3;7-5-6-1-3-8-4-2-6;7-9-5-6-1-3-8-4-2-6;1-4(6)2-3-5;5*2-1-3;;1-5(2,3)4;;;;/h6-11,18H,4-5,12H2,1-3H3;4-8H,3,9H2,1-2H3;2-7H,8H2,1H3;4-7,13H,8H2,1-3H3,(H,14,15);2-6H,7,11H2,1H3;4H,5-6H2,1-3H3;1-4H,5H2;1-4,9H,5,7H2;2H2,1H3;;;;;;;;1H;;1H3;1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1/b;;;;;7-4+;;;;;;;;;;;;;;
InChIKeyNIEXJOONJUTVGE-FVXHCYLASA-M
MW2194.15 g/mol
LogP14.38
Rot. Bonds23

About lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride

lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride (PubChem CID 159756799) has the molecular formula C94H116ArCl7LiN25O17P and a molecular weight of 2194.15 g/mol. Its IUPAC name is lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride
PubChem CID159756799
Molecular FormulaC94H116ArCl7LiN25O17P
Molecular Weight2194.15 g/mol
Exact Mass2189.63
IUPAC Namelithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride
SMILESC/C=C(\CC)C(=O)OCC.CC(=O)CC#N.CC(C)(C)OC(=O)NNCc1ccncc1.CCC(=CNc1cc(C)nn1Cc1ccncc1)CC.CCc1cnc2c(c(C)nn2Cc2ccncc2)c1Cl.Cc1cc(N)n(Cc2ccncc2)n1.Cc1nn(Cc2ccncc2)c2nccc(Cl)c12.Cl.ClCc1ccncc1.N.NNCc1ccncc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Ar].[Li+].[OH-]
InChIInChI=1S/C16H22N4.C15H15ClN4.C13H11ClN4.C11H17N3O2.C10H12N4.C8H14O2.C6H6ClN.C6H9N3.C4H5NO.5CO2.Ar.Cl3OP.ClH.Li.H3N.H2O/c1-4-14(5-2)11-18-16-10-13(3)19-20(16)12-15-6-8-17-9-7-15;1-3-12-8-18-15-13(14(12)16)10(2)19-20(15)9-11-4-6-17-7-5-11;1-9-12-11(14)4-7-16-13(12)18(17-9)8-10-2-5-15-6-3-10;1-11(2,3)16-10(15)14-13-8-9-4-6-12-7-5-9;1-8-6-10(11)14(13-8)7-9-2-4-12-5-3-9;1-4-7(5-2)8(9)10-6-3;7-5-6-1-3-8-4-2-6;7-9-5-6-1-3-8-4-2-6;1-4(6)2-3-5;5*2-1-3;;1-5(2,3)4;;;;/h6-11,18H,4-5,12H2,1-3H3;4-8H,3,9H2,1-2H3;2-7H,8H2,1H3;4-7,13H,8H2,1-3H3,(H,14,15);2-6H,7,11H2,1H3;4H,5-6H2,1-3H3;1-4H,5H2;1-4,9H,5,7H2;2H2,1H3;;;;;;;;1H;;1H3;1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1/b;;;;;7-4+;;;;;;;;;;;;;;
InChIKeyNIEXJOONJUTVGE-FVXHCYLASA-M
XLogP14.38
TPSA633.68 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds23
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.15
LogP ≤ 514.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride?
The IUPAC name of lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride (CID 159756799) is lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride.
What is the SMILES notation for lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride?
The canonical SMILES for lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride is C/C=C(\CC)C(=O)OCC.CC(=O)CC#N.CC(C)(C)OC(=O)NNCc1ccncc1.CCC(=CNc1cc(C)nn1Cc1ccncc1)CC.CCc1cnc2c(c(C)nn2Cc2ccncc2)c1Cl.Cc1cc(N)n(Cc2ccncc2)n1.Cc1nn(Cc2ccncc2)c2nccc(Cl)c12.Cl.ClCc1ccncc1.N.NNCc1ccncc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Ar].[Li+].[OH-].
What is the InChIKey of lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride?
The InChIKey is NIEXJOONJUTVGE-FVXHCYLASA-M. The full InChI is InChI=1S/C16H22N4.C15H15ClN4.C13H11ClN4.C11H17N3O2.C10H12N4.C8H14O2.C6H6ClN.C6H9N3.C4H5NO.5CO2.Ar.Cl3OP.ClH.Li.H3N.H2O/c1-4-14(5-2)11-18-16-10-13(3)19-20(16)12-15-6-8-17-9-7-15;1-3-12-8-18-15-13(14(12)16)10(2)19-20(15)9-11-4-6-17-7-5-11;1-9-12-11(14)4-7-16-13(12)18(17-9)8-10-2-5-15-6-3-10;1-11(2,3)16-10(15)14-13-8-9-4-6-12-7-5-9;1-8-6-10(11)14(13-8)7-9-2-4-12-5-3-9;1-4-7(5-2)8(9)10-6-3;7-5-6-1-3-8-4-2-6;7-9-5-6-1-3-8-4-2-6;1-4(6)2-3-5;5*2-1-3;;1-5(2,3)4;;;;/h6-11,18H,4-5,12H2,1-3H3;4-8H,3,9H2,1-2H3;2-7H,8H2,1H3;4-7,13H,8H2,1-3H3,(H,14,15);2-6H,7,11H2,1H3;4H,5-6H2,1-3H3;1-4H,5H2;1-4,9H,5,7H2;2H2,1H3;;;;;;;;1H;;1H3;1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1/b;;;;;7-4+;;;;;;;;;;;;;;.
What are the key properties of lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride?
lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride has a molecular weight of 2194.15 g/mol, XLogP of 14.38, 23 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;argon;azane;tert-butyl N-(pyridin-4-ylmethylamino)carbamate;pentakis(carbon dioxide);4-chloro-5-ethyl-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;4-(chloromethyl)pyridine;4-chloro-3-methyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine;N-(2-ethylbut-1-enyl)-5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;ethyl (E)-2-ethylbut-2-enoate;5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine;3-oxobutanenitrile;phosphoryl trichloride;pyridin-4-ylmethylhydrazine;hydroxide;hydrochloride is sourced from PubChem (CID 159756799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).