4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C63H68B3Cl2N13O6S2 — CID 158617096

About 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158617096) has the molecular formula C63H68B3Cl2N13O6S2 and a molecular weight of 1270.80 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158617096
• Molecular Formula: C63H68B3Cl2N13O6S2
• Molecular Weight: 1270.80 g/mol
• Exact Mass: 1269.45
• IUPAC Name: 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.ClCc1ccc(-c2cscn2)cc1.Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C#N)nc21.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(C#N)nc21.Cn1ncc2c(Cl)cc(C#N)nc21
• InChI: InChI=1S/C19H14N4S.C14H17BN4O2.C12H24B2O4.C10H8ClNS.C8H5ClN4/c1-23-7-6-17-15(9-16(10-20)22-19(17)23)8-13-2-4-14(5-3-13)18-11-24-12-21-18;1-13(2)14(3,4)21-15(20-13)11-6-9(7-16)18-12-10(11)8-17-19(12)5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-5-8-1-3-9(4-2-8)10-6-13-7-12-10;1-13-8-6(4-11-13)7(9)2-5(3-10)12-8/h2-7,9,11-12H,8H2,1H3;6,8H,1-5H3;1-8H3;1-4,6-7H,5H2;2,4H,1H3
• InChIKey: HXNIBJONMZWYMP-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 231.77 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.80
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158617096) is 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.ClCc1ccc(-c2cscn2)cc1.Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C#N)nc21.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(C#N)nc21.Cn1ncc2c(Cl)cc(C#N)nc21.

What is the InChIKey of 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HXNIBJONMZWYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4S.C14H17BN4O2.C12H24B2O4.C10H8ClNS.C8H5ClN4/c1-23-7-6-17-15(9-16(10-20)22-19(17)23)8-13-2-4-14(5-3-13)18-11-24-12-21-18;1-13(2)14(3,4)21-15(20-13)11-6-9(7-16)18-12-10(11)8-17-19(12)5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-5-8-1-3-9(4-2-8)10-6-13-7-12-10;1-13-8-6(4-11-13)7(9)2-5(3-10)12-8/h2-7,9,11-12H,8H2,1H3;6,8H,1-5H3;1-8H3;1-4,6-7H,5H2;2,4H,1H3.

What are the key properties of 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1270.80 g/mol, XLogP of 12.59, 7 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(chloromethyl)phenyl]-1,3-thiazole;4-chloro-1-methylpyrazolo[3,4-b]pyridine-6-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile;1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).