tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride

C94H106BBrClN11O5 — CID 159188707

About tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride

tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride (PubChem CID 159188707) has the molecular formula C94H106BBrClN11O5 and a molecular weight of 1596.12 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride
• PubChem CID: 159188707
• Molecular Formula: C94H106BBrClN11O5
• Molecular Weight: 1596.12 g/mol
• Exact Mass: 1593.73
• IUPAC Name: tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CC(Cc1ccccc1C)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C=O.Cl.OB(O)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C33H35N3.C24H26N4.C21H28BrN3O2.C8H8BNO2.C8H8O.ClH/c1-4-24-11-8-12-25(5-2)32(24)36-33(28-14-16-30-27(21-28)17-18-34-30)29-20-23(13-15-31(29)35-36)19-26-10-7-6-9-22(26)3;1-3-16-6-5-7-17(4-2)23(16)28-24(20-15-25-12-11-22(20)27-28)19-8-9-21-18(14-19)10-13-26-21;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-4-2-3-5-8(7)6-9;/h6-12,14,16-18,21,23,34H,4-5,13,15,19-20H2,1-3H3;5-10,13-14,25-26H,3-4,11-12,15H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;1-5,10-12H;2-6H,1H3;1H
• InChIKey: ZAMWIXYKHQWUPV-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 199.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.12
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride?

The IUPAC name of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride (CID 159188707) is tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride.

What is the SMILES notation for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride?

The canonical SMILES for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CC(Cc1ccccc1C)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C=O.Cl.OB(O)c1ccc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride?

The InChIKey is ZAMWIXYKHQWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3.C24H26N4.C21H28BrN3O2.C8H8BNO2.C8H8O.ClH/c1-4-24-11-8-12-25(5-2)32(24)36-33(28-14-16-30-27(21-28)17-18-34-30)29-20-23(13-15-31(29)35-36)19-26-10-7-6-9-22(26)3;1-3-16-6-5-7-17(4-2)23(16)28-24(20-15-25-12-11-22(20)27-28)19-8-9-21-18(14-19)10-13-26-21;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-4-2-3-5-8(7)6-9;/h6-12,14,16-18,21,23,34H,4-5,13,15,19-20H2,1-3H3;5-10,13-14,25-26H,3-4,11-12,15H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;1-5,10-12H;2-6H,1H3;1H.

What are the key properties of tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride?

tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride has a molecular weight of 1596.12 g/mol, XLogP of 19.72, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;2-methylbenzaldehyde;hydrochloride is sourced from PubChem (CID 159188707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).