3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid

C60H60BBrCl4N10O4 — CID 158058452

About 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid

3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid (PubChem CID 158058452) has the molecular formula C60H60BBrCl4N10O4 and a molecular weight of 1217.73 g/mol. Its IUPAC name is 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid.

Molecular Properties

• Compound Name: 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid
• PubChem CID: 158058452
• Molecular Formula: C60H60BBrCl4N10O4
• Molecular Weight: 1217.73 g/mol
• Exact Mass: 1214.28
• IUPAC Name: 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(c1ncc(Cl)cc1Cl)CC2.OB(O)c1cccc2[nH]ccc12
• InChI: InChI=1S/C30H29Cl2N5O.C22H23BrCl2N4O.C8H8BNO2/c1-18(2)17-38-27-9-4-6-19(3)28(27)37-29(22-7-5-8-25-21(22)10-12-33-25)23-16-36(13-11-26(23)35-37)30-24(32)14-20(31)15-34-30;1-13(2)12-30-19-6-4-5-14(3)20(19)29-21(23)16-11-28(8-7-18(16)27-29)22-17(25)9-15(24)10-26-22;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-10,12,14-15,18,33H,11,13,16-17H2,1-3H3;4-6,9-10,13H,7-8,11-12H2,1-3H3;1-5,10-12H
• InChIKey: FKIWOTDPQQSLEL-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 158.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.73
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?

The IUPAC name of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid (CID 158058452) is 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid.

What is the SMILES notation for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?

The canonical SMILES for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(c1ncc(Cl)cc1Cl)CC2.OB(O)c1cccc2[nH]ccc12.

What is the InChIKey of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?

The InChIKey is FKIWOTDPQQSLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O.C22H23BrCl2N4O.C8H8BNO2/c1-18(2)17-38-27-9-4-6-19(3)28(27)37-29(22-7-5-8-25-21(22)10-12-33-25)23-16-36(13-11-26(23)35-37)30-24(32)14-20(31)15-34-30;1-13(2)12-30-19-6-4-5-14(3)20(19)29-21(23)16-11-28(8-7-18(16)27-29)22-17(25)9-15(24)10-26-22;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-10,12,14-15,18,33H,11,13,16-17H2,1-3H3;4-6,9-10,13H,7-8,11-12H2,1-3H3;1-5,10-12H.

What are the key properties of 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid?

3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid has a molecular weight of 1217.73 g/mol, XLogP of 13.72, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-(3,5-dichloro-2-pyridinyl)-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-4-ylboronic acid is sourced from PubChem (CID 158058452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).