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

C96H111BBrClN12O8 — CID 161334734

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

tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride (PubChem CID 161334734) has the molecular formula C96H111BBrClN12O8 and a molecular weight of 1687.19 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride
• PubChem CID: 161334734
• Molecular Formula: C96H111BBrClN12O8
• Molecular Weight: 1687.19 g/mol
• Exact Mass: 1684.76
• IUPAC Name: tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CNCC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C=O.Cc1ccccc1CN1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc4[nH]ccc4c3)c2C1.Cl.OB(O)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C33H36N4O.C25H28N4O.C22H30BrN3O3.C8H8BNO2.C8H8O.ClH/c1-22(2)21-38-31-11-7-9-24(4)32(31)37-33(26-12-13-29-25(18-26)14-16-34-29)28-20-36(17-15-30(28)35-37)19-27-10-6-5-8-23(27)3;1-16(2)15-30-23-6-4-5-17(3)24(23)29-25(20-14-26-11-10-22(20)28-29)19-7-8-21-18(13-19)9-12-27-21;1-14(2)13-28-18-9-7-8-15(3)19(18)26-20(23)16-12-25(11-10-17(16)24-26)21(27)29-22(4,5)6;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-4-2-3-5-8(7)6-9;/h5-14,16,18,22,34H,15,17,19-21H2,1-4H3;4-9,12-13,16,26-27H,10-11,14-15H2,1-3H3;7-9,14H,10-13H2,1-6H3;1-5,10-12H;2-6H,1H3;1H
• InChIKey: LICZTWLYKGNFLJ-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 230.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.19
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride?

The IUPAC name of tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride (CID 161334734) is tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride.

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

The canonical SMILES for tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CNCC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C=O.Cc1ccccc1CN1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc4[nH]ccc4c3)c2C1.Cl.OB(O)c1ccc2[nH]ccc2c1.

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

The InChIKey is LICZTWLYKGNFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O.C25H28N4O.C22H30BrN3O3.C8H8BNO2.C8H8O.ClH/c1-22(2)21-38-31-11-7-9-24(4)32(31)37-33(26-12-13-29-25(18-26)14-16-34-29)28-20-36(17-15-30(28)35-37)19-27-10-6-5-8-23(27)3;1-16(2)15-30-23-6-4-5-17(3)24(23)29-25(20-14-26-11-10-22(20)28-29)19-7-8-21-18(13-19)9-12-27-21;1-14(2)13-28-18-9-7-8-15(3)19(18)26-20(23)16-12-25(11-10-17(16)24-26)21(27)29-22(4,5)6;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-4-2-3-5-8(7)6-9;/h5-14,16,18,22,34H,15,17,19-21H2,1-4H3;4-9,12-13,16,26-27H,10-11,14-15H2,1-3H3;7-9,14H,10-13H2,1-6H3;1-5,10-12H;2-6H,1H3;1H.

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

tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride has a molecular weight of 1687.19 g/mol, XLogP of 19.59, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-methylbenzaldehyde;hydrochloride is sourced from PubChem (CID 161334734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).