tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C84H115ClN22O12S4Si2 — CID 157097515

IUPACtert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESCC(C)S(=O)(=O)Cl.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(=O)(=O)C(C)C)C1.[C-]#[N+]C=C1CNC1
InChIInChI=1S/C24H34N6O3SSi.C18H20N6O2S.C16H22N4OSi.C10H14N2O2.C8H12N2O2S.C5H6N2.C3H7ClO2S/c1-19(2)34(31,32)29-16-24(17-29,8-9-25)30-15-20(14-27-30)21-6-10-26-23-22(21)7-11-28(23)18-33-12-13-35(3,4)5;1-13(2)27(25,26)23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-7(2)13(11,12)10-5-8(6-10)4-9-3;1-6-2-5-3-7-4-5;1-3(2)7(4,5)6/h6-7,10-11,14-15,19H,8,12-13,16-18H2,1-5H3;3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;4,7H,5-6H2,1-2H3;2,7H,3-4H2;3H,1-2H3
InChIKeyAFJOIFMXOWECRK-UHFFFAOYSA-N
MW1844.88 g/mol
LogP13.94
Rot. Bonds24

About tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 157097515) has the molecular formula C84H115ClN22O12S4Si2 and a molecular weight of 1844.88 g/mol. Its IUPAC name is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
PubChem CID157097515
Molecular FormulaC84H115ClN22O12S4Si2
Molecular Weight1844.88 g/mol
Exact Mass1842.72
IUPAC Nametert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESCC(C)S(=O)(=O)Cl.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(=O)(=O)C(C)C)C1.[C-]#[N+]C=C1CNC1
InChIInChI=1S/C24H34N6O3SSi.C18H20N6O2S.C16H22N4OSi.C10H14N2O2.C8H12N2O2S.C5H6N2.C3H7ClO2S/c1-19(2)34(31,32)29-16-24(17-29,8-9-25)30-15-20(14-27-30)21-6-10-26-23-22(21)7-11-28(23)18-33-12-13-35(3,4)5;1-13(2)27(25,26)23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-7(2)13(11,12)10-5-8(6-10)4-9-3;1-6-2-5-3-7-4-5;1-3(2)7(4,5)6/h6-7,10-11,14-15,19H,8,12-13,16-18H2,1-5H3;3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;4,7H,5-6H2,1-2H3;2,7H,3-4H2;3H,1-2H3
InChIKeyAFJOIFMXOWECRK-UHFFFAOYSA-N
XLogP13.94
TPSA395.61 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.88
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

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'}

Analyze tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 157097515) is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The canonical SMILES for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is CC(C)S(=O)(=O)Cl.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(=O)(=O)C(C)C)C1.[C-]#[N+]C=C1CNC1.
What is the InChIKey of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The InChIKey is AFJOIFMXOWECRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3SSi.C18H20N6O2S.C16H22N4OSi.C10H14N2O2.C8H12N2O2S.C5H6N2.C3H7ClO2S/c1-19(2)34(31,32)29-16-24(17-29,8-9-25)30-15-20(14-27-30)21-6-10-26-23-22(21)7-11-28(23)18-33-12-13-35(3,4)5;1-13(2)27(25,26)23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-7(2)13(11,12)10-5-8(6-10)4-9-3;1-6-2-5-3-7-4-5;1-3(2)7(4,5)6/h6-7,10-11,14-15,19H,8,12-13,16-18H2,1-5H3;3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;4,7H,5-6H2,1-2H3;2,7H,3-4H2;3H,1-2H3.
What are the key properties of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1844.88 g/mol, XLogP of 13.94, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-propan-2-ylsulfonylazetidine;propane-2-sulfonyl chloride;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 157097515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).