(1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C77H86BBrN12O4 — CID 163813247

About (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

(1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 163813247) has the molecular formula C77H86BBrN12O4 and a molecular weight of 1334.33 g/mol. Its IUPAC name is (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• PubChem CID: 163813247
• Molecular Formula: C77H86BBrN12O4
• Molecular Weight: 1334.33 g/mol
• Exact Mass: 1332.62
• IUPAC Name: (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• SMILES: Brc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccccc1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(-c4cn[nH]c4)cc32)cc1.c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(-c4cn[nH]c4)cc32)cc1
• InChI: InChI=1S/2C22H22N4.C19H19BrN2.C14H23BN2O4/c2*1-2-5-15(6-3-1)12-23-21-8-4-7-18-19-11-16(17-13-24-25-14-17)9-10-20(19)26-22(18)21;20-14-9-10-17-16(11-14)15-7-4-8-18(19(15)22-17)21-12-13-5-2-1-3-6-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*1-3,5-6,9-11,13-14,21,23,26H,4,7-8,12H2,(H,24,25);1-3,5-6,9-11,18,21-22H,4,7-8,12H2;8-9H,1-7H3/t2*21-;18-;/m111./s1
• InChIKey: NPCSUXDUDHSBME-APEOGCQASA-N
• XLogP: 16.51
• TPSA: 203.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.33
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The IUPAC name of (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 163813247) is (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

What is the SMILES notation for (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The canonical SMILES for (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is Brc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccccc1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(-c4cn[nH]c4)cc32)cc1.c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(-c4cn[nH]c4)cc32)cc1.

What is the InChIKey of (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The InChIKey is NPCSUXDUDHSBME-APEOGCQASA-N. The full InChI is InChI=1S/2C22H22N4.C19H19BrN2.C14H23BN2O4/c2*1-2-5-15(6-3-1)12-23-21-8-4-7-18-19-11-16(17-13-24-25-14-17)9-10-20(19)26-22(18)21;20-14-9-10-17-16(11-14)15-7-4-8-18(19(15)22-17)21-12-13-5-2-1-3-6-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*1-3,5-6,9-11,13-14,21,23,26H,4,7-8,12H2,(H,24,25);1-3,5-6,9-11,18,21-22H,4,7-8,12H2;8-9H,1-7H3/t2*21-;18-;/m111./s1.

What are the key properties of (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

(1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 1334.33 g/mol, XLogP of 16.51, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;bis((1R)-N-benzyl-6-(1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 163813247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).