1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C99H119BBr3N11O7 — CID 157402887

About 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 157402887) has the molecular formula C99H119BBr3N11O7 and a molecular weight of 1825.63 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 157402887
• Molecular Formula: C99H119BBr3N11O7
• Molecular Weight: 1825.63 g/mol
• Exact Mass: 1821.69
• IUPAC Name: 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C(C)Br.Cc1ccccc1C(C)N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc4[nH]ccc4c3)c2C1.Cc1ccccc1C(C)N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(Br)c2C1.OB(O)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C34H38N4O.C26H32BrN3O.C22H30BrN3O3.C9H11Br.C8H8BNO2/c1-22(2)21-39-32-12-8-10-24(4)33(32)38-34(27-13-14-30-26(19-27)15-17-35-30)29-20-37(18-16-31(29)36-38)25(5)28-11-7-6-9-23(28)3;1-17(2)16-31-24-12-8-10-19(4)25(24)30-26(27)22-15-29(14-13-23(22)28-30)20(5)21-11-7-6-9-18(21)3;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;1-7-5-3-4-6-9(7)8(2)10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-15,17,19,22,25,35H,16,18,20-21H2,1-5H3;6-12,17,20H,13-16H2,1-5H3;7-9,14H,10-13H2,1-6H3;3-6,8H,1-2H3;1-5,10-12H
• InChIKey: BNJMNWNHLONSEM-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 189.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.63
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The IUPAC name of 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 157402887) is 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1cccc(OCC(C)C)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1ccccc1C(C)Br.Cc1ccccc1C(C)N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc4[nH]ccc4c3)c2C1.Cc1ccccc1C(C)N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(Br)c2C1.OB(O)c1ccc2[nH]ccc2c1.

What is the InChIKey of 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The InChIKey is BNJMNWNHLONSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O.C26H32BrN3O.C22H30BrN3O3.C9H11Br.C8H8BNO2/c1-22(2)21-39-32-12-8-10-24(4)33(32)38-34(27-13-14-30-26(19-27)15-17-35-30)29-20-37(18-16-31(29)36-38)25(5)28-11-7-6-9-23(28)3;1-17(2)16-31-24-12-8-10-19(4)25(24)30-26(27)22-15-29(14-13-23(22)28-30)20(5)21-11-7-6-9-18(21)3;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;1-7-5-3-4-6-9(7)8(2)10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-15,17,19,22,25,35H,16,18,20-21H2,1-5H3;6-12,17,20H,13-16H2,1-5H3;7-9,14H,10-13H2,1-6H3;3-6,8H,1-2H3;1-5,10-12H.

What are the key properties of 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 1825.63 g/mol, XLogP of 22.77, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bromoethyl)-2-methylbenzene;3-bromo-2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;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-[1-(2-methylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 157402887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).