tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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

C77H103ClN22O12S4Si2 — CID 157195215

About tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 157195215) has the molecular formula C77H103ClN22O12S4Si2 and a molecular weight of 1748.71 g/mol. Its IUPAC name is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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: 157195215
• Molecular Formula: C77H103ClN22O12S4Si2
• Molecular Weight: 1748.71 g/mol
• Exact Mass: 1746.62
• IUPAC Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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
• SMILES: C.CS(=O)(=O)Cl.CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(C)(=O)=O)C4)c3)ccnc21.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(C)(=O)=O)C1.[C-]#[N+]C=C1CNC1
• InChI: InChI=1S/C22H30N6O3SSi.C16H16N6O2S.C16H22N4OSi.C10H14N2O2.C6H8N2O2S.C5H6N2.CH3ClO2S.CH4/c1-32(29,30)27-15-22(16-27,7-8-23)28-14-18(13-25-28)19-5-9-24-21-20(19)6-10-26(21)17-31-11-12-33(2,3)4;1-25(23,24)21-10-16(11-21,4-5-17)22-9-12(8-20-22)13-2-6-18-15-14(13)3-7-19-15;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;1-7-3-6-4-8(5-6)11(2,9)10;1-6-2-5-3-7-4-5;1-5(2,3)4;/h5-6,9-10,13-14H,7,11-12,15-17H2,1-4H3;2-3,6-9H,4,10-11H2,1H3,(H,18,19);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;3H,4-5H2,2H3;2,7H,3-4H2;1H3;1H4
• InChIKey: AQDYLGAPJMJOSY-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 395.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.71
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 157195215) is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 C.CS(=O)(=O)Cl.CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(C)(=O)=O)C4)c3)ccnc21.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(C)(=O)=O)C1.[C-]#[N+]C=C1CNC1.

What is the InChIKey of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 AQDYLGAPJMJOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3SSi.C16H16N6O2S.C16H22N4OSi.C10H14N2O2.C6H8N2O2S.C5H6N2.CH3ClO2S.CH4/c1-32(29,30)27-15-22(16-27,7-8-23)28-14-18(13-25-28)19-5-9-24-21-20(19)6-10-26(21)17-31-11-12-33(2,3)4;1-25(23,24)21-10-16(11-21,4-5-17)22-9-12(8-20-22)13-2-6-18-15-14(13)3-7-19-15;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;1-7-3-6-4-8(5-6)11(2,9)10;1-6-2-5-3-7-4-5;1-5(2,3)4;/h5-6,9-10,13-14H,7,11-12,15-17H2,1-4H3;2-3,6-9H,4,10-11H2,1H3,(H,18,19);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;3H,4-5H2,2H3;2,7H,3-4H2;1H3;1H4.

What are the key properties of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3-(isocyanomethylidene)-1-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 1748.71 g/mol, XLogP of 11.46, 20 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-methylsulfonylazetidine;methane;methanesulfonyl chloride;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-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 157195215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).