tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C134H179BCl4N35O21PS4Si3 — CID 157166371

IUPACtert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCS(=O)(=O)Cl.Cl.[C-]#[N+]C(C)=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C(C)=C1CN(S(=O)(=O)CC)C1.[C-]#[N+]C(C)=C1CNC1.[C-]#[N+]C(C)P(=O)(OCC)OCC.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cn[nH]c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl
InChIInChI=1S/C25H33N7O3SSi.C19H19N7O2S.C17H21N5OSi.C14H18ClN3OSi.C11H16N2O2.C9H15BN2O2.C8H4ClN3.C8H12N2O2S.C8H13NO3.C7H14NO3P.C6H8N2.C2H5ClO2S.ClH/c1-7-36(33,34)31-16-25(17-31,19(2)12-26)32-15-20(13-29-32)23-21-8-9-30(18-35-10-11-37(4,5)6)24(21)28-14-22(23)27-3;1-4-29(27,28)25-11-19(12-25,13(2)7-20)26-10-14(8-24-26)17-15-5-6-22-18(15)23-9-16(17)21-3;1-18-15-11-19-17-14(16(15)13-9-20-21-10-13)5-6-22(17)12-23-7-8-24(2,3)4;1-16-12-9-17-14-11(13(12)15)5-6-18(14)10-19-7-8-20(2,3)4;1-8(12-5)9-6-13(7-9)10(14)15-11(2,3)4;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10-6-4-12-8-5(7(6)9)2-3-11-8;1-4-13(11,12)10-5-8(6-10)7(2)9-3;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5-10-12(9,11-6-2)7(3)8-4;1-5(7-2)6-3-8-4-6;1-2-6(3,4)5;/h8-9,13-15,19H,7,10-11,16-18H2,1-2,4-6H3;5-6,8-10,13H,4,11-12H2,1-2H3,(H,22,23);5-6,9-11H,7-8,12H2,2-4H3,(H,20,21);5-6,9H,7-8,10H2,2-4H3;6-7H2,1-4H3;5-6H,1-4H3,(H,11,12);2-4H,(H,11,12);4-6H2,1-2H3;4-5H2,1-3H3;7H,5-6H2,1-3H3;8H,3-4H2,1H3;2H2,1H3;1H
InChIKeyYTEQCFROJYBNHC-UHFFFAOYSA-N
MW3012.25 g/mol
LogP27.48
Rot. Bonds35

About tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 157166371) has the molecular formula C134H179BCl4N35O21PS4Si3 and a molecular weight of 3012.25 g/mol. Its IUPAC name is tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
PubChem CID157166371
Molecular FormulaC134H179BCl4N35O21PS4Si3
Molecular Weight3012.25 g/mol
Exact Mass3008.08
IUPAC Nametert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCS(=O)(=O)Cl.Cl.[C-]#[N+]C(C)=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C(C)=C1CN(S(=O)(=O)CC)C1.[C-]#[N+]C(C)=C1CNC1.[C-]#[N+]C(C)P(=O)(OCC)OCC.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cn[nH]c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl
InChIInChI=1S/C25H33N7O3SSi.C19H19N7O2S.C17H21N5OSi.C14H18ClN3OSi.C11H16N2O2.C9H15BN2O2.C8H4ClN3.C8H12N2O2S.C8H13NO3.C7H14NO3P.C6H8N2.C2H5ClO2S.ClH/c1-7-36(33,34)31-16-25(17-31,19(2)12-26)32-15-20(13-29-32)23-21-8-9-30(18-35-10-11-37(4,5)6)24(21)28-14-22(23)27-3;1-4-29(27,28)25-11-19(12-25,13(2)7-20)26-10-14(8-24-26)17-15-5-6-22-18(15)23-9-16(17)21-3;1-18-15-11-19-17-14(16(15)13-9-20-21-10-13)5-6-22(17)12-23-7-8-24(2,3)4;1-16-12-9-17-14-11(13(12)15)5-6-18(14)10-19-7-8-20(2,3)4;1-8(12-5)9-6-13(7-9)10(14)15-11(2,3)4;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10-6-4-12-8-5(7(6)9)2-3-11-8;1-4-13(11,12)10-5-8(6-10)7(2)9-3;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5-10-12(9,11-6-2)7(3)8-4;1-5(7-2)6-3-8-4-6;1-2-6(3,4)5;/h8-9,13-15,19H,7,10-11,16-18H2,1-2,4-6H3;5-6,8-10,13H,4,11-12H2,1-2H3,(H,22,23);5-6,9-11H,7-8,12H2,2-4H3,(H,20,21);5-6,9H,7-8,10H2,2-4H3;6-7H2,1-4H3;5-6H,1-4H3,(H,11,12);2-4H,(H,11,12);4-6H2,1-2H3;4-5H2,1-3H3;7H,5-6H2,1-3H3;8H,3-4H2,1H3;2H2,1H3;1H
InChIKeyYTEQCFROJYBNHC-UHFFFAOYSA-N
XLogP27.48
TPSA606.78 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003012.25
LogP ≤ 527.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The IUPAC name of tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 157166371) is tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The canonical SMILES for tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is CC(C)(C)OC(=O)N1CC(=O)C1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCS(=O)(=O)Cl.Cl.[C-]#[N+]C(C)=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C(C)=C1CN(S(=O)(=O)CC)C1.[C-]#[N+]C(C)=C1CNC1.[C-]#[N+]C(C)P(=O)(OCC)OCC.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cn[nH]c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.
What is the InChIKey of tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The InChIKey is YTEQCFROJYBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3SSi.C19H19N7O2S.C17H21N5OSi.C14H18ClN3OSi.C11H16N2O2.C9H15BN2O2.C8H4ClN3.C8H12N2O2S.C8H13NO3.C7H14NO3P.C6H8N2.C2H5ClO2S.ClH/c1-7-36(33,34)31-16-25(17-31,19(2)12-26)32-15-20(13-29-32)23-21-8-9-30(18-35-10-11-37(4,5)6)24(21)28-14-22(23)27-3;1-4-29(27,28)25-11-19(12-25,13(2)7-20)26-10-14(8-24-26)17-15-5-6-22-18(15)23-9-16(17)21-3;1-18-15-11-19-17-14(16(15)13-9-20-21-10-13)5-6-22(17)12-23-7-8-24(2,3)4;1-16-12-9-17-14-11(13(12)15)5-6-18(14)10-19-7-8-20(2,3)4;1-8(12-5)9-6-13(7-9)10(14)15-11(2,3)4;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10-6-4-12-8-5(7(6)9)2-3-11-8;1-4-13(11,12)10-5-8(6-10)7(2)9-3;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5-10-12(9,11-6-2)7(3)8-4;1-5(7-2)6-3-8-4-6;1-2-6(3,4)5;/h8-9,13-15,19H,7,10-11,16-18H2,1-2,4-6H3;5-6,8-10,13H,4,11-12H2,1-2H3,(H,22,23);5-6,9-11H,7-8,12H2,2-4H3,(H,20,21);5-6,9H,7-8,10H2,2-4H3;6-7H2,1-4H3;5-6H,1-4H3,(H,11,12);2-4H,(H,11,12);4-6H2,1-2H3;4-5H2,1-3H3;7H,5-6H2,1-3H3;8H,3-4H2,1H3;2H2,1H3;1H.
What are the key properties of tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 3012.25 g/mol, XLogP of 27.48, 35 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-isocyanoethylidene)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-diethoxyphosphoryl-1-isocyanoethane;ethanesulfonyl chloride;1-ethylsulfonyl-3-(1-isocyanoethylidene)azetidine;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;3-(1-isocyanoethylidene)azetidine;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 157166371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).