5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane

C153H126B2Br3IN26O7 — CID 158314189

About 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane

5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane (PubChem CID 158314189) has the molecular formula C153H126B2Br3IN26O7 and a molecular weight of 2829.11 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158314189
• Molecular Formula: C153H126B2Br3IN26O7
• Molecular Weight: 2829.11 g/mol
• Exact Mass: 2824.71
• IUPAC Name: 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cnc2c(n1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.C=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccc(C)cc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.C=CC(=O)Nc1cccc(-c2cnc3n[nH]c(-c4cc5ccc(C)cc5[nH]4)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Cc1[nH]nc2ncc(Br)nc12.Cc1ccc2c(c1)CC(B1OC(C)(C)C(C)(C)O1)=C2.Cc1ccc2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Br)nc34)[nH]c2c1
• InChI: InChI=1S/C42H32N6O.C33H24BrN5.C24H16BrIN4.C23H18N6O.C16H21BO2.C9H10BNO3.C6H5BrN4/c1-3-38(49)44-34-21-13-14-29(25-34)37-27-43-41-40(46-37)39(36-26-30-23-22-28(2)24-35(30)45-36)47-48(41)42(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-22-17-18-23-20-28(36-27(23)19-22)30-31-32(35-21-29(34)37-31)39(38-30)33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;25-20-16-27-23-21(28-20)22(26)29-30(23)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-3-20(30)25-16-6-4-5-14(10-16)19-12-24-23-22(27-19)21(28-29-23)18-11-15-8-7-13(2)9-17(15)26-18;1-11-6-7-12-9-14(10-13(12)8-11)17-18-15(2,3)16(4,5)19-17;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-3-5-6(11-10-3)8-2-4(7)9-5/h3-27,45H,1H2,2H3,(H,44,49);2-21,36H,1H3;1-16H;3-12,26H,1H2,2H3,(H,25,30)(H,24,28,29);6-9H,10H2,1-5H3;2-6,13-14H,1H2,(H,11,12);2H,1H3,(H,8,10,11)
• InChIKey: GOBAGXMRNLDDFK-UHFFFAOYSA-N
• XLogP: 31.92
• TPSA: 433.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2829.11
LogP ≤ 5	31.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane (CID 158314189) is 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane is Brc1cnc2c(n1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.C=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccc(C)cc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.C=CC(=O)Nc1cccc(-c2cnc3n[nH]c(-c4cc5ccc(C)cc5[nH]4)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Cc1[nH]nc2ncc(Br)nc12.Cc1ccc2c(c1)CC(B1OC(C)(C)C(C)(C)O1)=C2.Cc1ccc2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Br)nc34)[nH]c2c1.

What is the InChIKey of 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GOBAGXMRNLDDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N6O.C33H24BrN5.C24H16BrIN4.C23H18N6O.C16H21BO2.C9H10BNO3.C6H5BrN4/c1-3-38(49)44-34-21-13-14-29(25-34)37-27-43-41-40(46-37)39(36-26-30-23-22-28(2)24-35(30)45-36)47-48(41)42(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-22-17-18-23-20-28(36-27(23)19-22)30-31-32(35-21-29(34)37-31)39(38-30)33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;25-20-16-27-23-21(28-20)22(26)29-30(23)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-3-20(30)25-16-6-4-5-14(10-16)19-12-24-23-22(27-19)21(28-29-23)18-11-15-8-7-13(2)9-17(15)26-18;1-11-6-7-12-9-14(10-13(12)8-11)17-18-15(2,3)16(4,5)19-17;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-3-5-6(11-10-3)8-2-4(7)9-5/h3-27,45H,1H2,2H3,(H,44,49);2-21,36H,1H3;1-16H;3-12,26H,1H2,2H3,(H,25,30)(H,24,28,29);6-9H,10H2,1-5H3;2-6,13-14H,1H2,(H,11,12);2H,1H3,(H,8,10,11).

What are the key properties of 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane?

5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2829.11 g/mol, XLogP of 31.92, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazine;5-bromo-3-methyl-2H-pyrazolo[3,4-b]pyrazine;N-[3-[3-(6-methyl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(6-methyl-1H-indol-2-yl)-1-tritylpyrazolo[3,4-b]pyrazin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid;4,4,5,5-tetramethyl-2-(6-methyl-1H-inden-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158314189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).