N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C57H65BN14O4 — CID 162128125

About N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162128125) has the molecular formula C57H65BN14O4 and a molecular weight of 1021.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 162128125
• Molecular Formula: C57H65BN14O4
• Molecular Weight: 1021.05 g/mol
• Exact Mass: 1020.54
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CN(C)CCNC(=O)c1ccc(-c2ccnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.Cc1cc2c(cn1)[nH]c1nccc(-c3ccc(C(=O)NCCN(C)C)cc3)c12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C25H25N7O.C22H23N5O.C10H17BN2O2/c1-31(2)11-10-27-25(33)17-6-4-16(5-7-17)19-8-9-26-24-23(19)20-12-21(28-14-22(20)30-24)18-13-29-32(3)15-18;1-14-12-18-19(13-25-14)26-21-20(18)17(8-9-23-21)15-4-6-16(7-5-15)22(28)24-10-11-27(2)3;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-9,12-15H,10-11H2,1-3H3,(H,26,30)(H,27,33);4-9,12-13H,10-11H2,1-3H3,(H,23,26)(H,24,28);6-7H,1-5H3
• InChIKey: ZIHRUZWRPHVTJA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 201.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.05
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162128125) is N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CN(C)CCNC(=O)c1ccc(-c2ccnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.Cc1cc2c(cn1)[nH]c1nccc(-c3ccc(C(=O)NCCN(C)C)cc3)c12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ZIHRUZWRPHVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O.C22H23N5O.C10H17BN2O2/c1-31(2)11-10-27-25(33)17-6-4-16(5-7-17)19-8-9-26-24-23(19)20-12-21(28-14-22(20)30-24)18-13-29-32(3)15-18;1-14-12-18-19(13-25-14)26-21-20(18)17(8-9-23-21)15-4-6-16(7-5-15)22(28)24-10-11-27(2)3;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-9,12-15H,10-11H2,1-3H3,(H,26,30)(H,27,33);4-9,12-13H,10-11H2,1-3H3,(H,23,26)(H,24,28);6-7H,1-5H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1021.05 g/mol, XLogP of 7.57, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162128125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).