(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C48H46BBrCl2N12O2 — CID 162186064

About (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 162186064) has the molecular formula C48H46BBrCl2N12O2 and a molecular weight of 984.60 g/mol. Its IUPAC name is (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 162186064
• Molecular Formula: C48H46BBrCl2N12O2
• Molecular Weight: 984.60 g/mol
• Exact Mass: 982.25
• IUPAC Name: (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(c1ccc(Cl)cc1)=N[C@H]2C
• InChI: InChI=1S/C21H17ClN6.C18H14BrClN4.C9H15BN2O2/c1-12-21-27-26-13(2)28(21)19-8-5-15(16-10-23-24-11-16)9-18(19)20(25-12)14-3-6-17(22)7-4-14;1-10-18-23-22-11(2)24(18)16-8-5-13(19)9-15(16)17(21-10)12-3-6-14(20)7-4-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h3-12H,1-2H3,(H,23,24);3-10H,1-2H3;5-6H,1-4H3,(H,11,12)/t12-;10-;/m00./s1
• InChIKey: ZPRAGRGJMVADSQ-BBLGEKMZSA-N
• XLogP: 10.14
• TPSA: 161.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.60
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
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 (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 162186064) is (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.

What is the InChIKey of (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is ZPRAGRGJMVADSQ-BBLGEKMZSA-N. The full InChI is InChI=1S/C21H17ClN6.C18H14BrClN4.C9H15BN2O2/c1-12-21-27-26-13(2)28(21)19-8-5-15(16-10-23-24-11-16)9-18(19)20(25-12)14-3-6-17(22)7-4-14;1-10-18-23-22-11(2)24(18)16-8-5-13(19)9-15(16)17(21-10)12-3-6-14(20)7-4-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h3-12H,1-2H3,(H,23,24);3-10H,1-2H3;5-6H,1-4H3,(H,11,12)/t12-;10-;/m00./s1.

What are the key properties of (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 984.60 g/mol, XLogP of 10.14, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 162186064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).