1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole

C54H63BBr2N10O5 — CID 160641685

About 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole

1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole (PubChem CID 160641685) has the molecular formula C54H63BBr2N10O5 and a molecular weight of 1114.86 g/mol. Its IUPAC name is 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
• PubChem CID: 160641685
• Molecular Formula: C54H63BBr2N10O5
• Molecular Weight: 1114.86 g/mol
• Exact Mass: 1112.42
• IUPAC Name: 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
• SMILES: CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.[2H]c1c([2H])c(-c2cn[nH]c2)c([2H])c([2H])c1-c1cn[nH]c1.[2H]c1c([2H])c(-c2cnn(C3CCCCO3)c2)c([2H])c([2H])c1-c1cnn(C2CCCCO2)c1.[2H]c1c([2H])c(Br)c([2H])c([2H])c1Br
• InChI: InChI=1S/C22H26N4O2.C14H23BN2O3.C12H10N4.C6H4Br2/c1-3-11-27-21(5-1)25-15-19(13-23-25)17-7-9-18(10-8-17)20-14-24-26(16-20)22-6-2-4-12-28-22;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;1-2-10(12-7-15-16-8-12)4-3-9(1)11-5-13-14-6-11;7-5-1-2-6(8)4-3-5/h7-10,13-16,21-22H,1-6,11-12H2;9-10,12H,5-8H2,1-4H3;1-8H,(H,13,14)(H,15,16);1-4H/i7D,8D,9D,10D;;2*1D,2D,3D,4D
• InChIKey: RJGJFIIVPPLSPH-FFVFDZISSA-N
• XLogP: 12.37
• TPSA: 156.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.86
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole?

The IUPAC name of 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole (CID 160641685) is 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole.

What is the SMILES notation for 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole?

The canonical SMILES for 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole is CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.[2H]c1c([2H])c(-c2cn[nH]c2)c([2H])c([2H])c1-c1cn[nH]c1.[2H]c1c([2H])c(-c2cnn(C3CCCCO3)c2)c([2H])c([2H])c1-c1cnn(C2CCCCO2)c1.[2H]c1c([2H])c(Br)c([2H])c([2H])c1Br.

What is the InChIKey of 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole?

The InChIKey is RJGJFIIVPPLSPH-FFVFDZISSA-N. The full InChI is InChI=1S/C22H26N4O2.C14H23BN2O3.C12H10N4.C6H4Br2/c1-3-11-27-21(5-1)25-15-19(13-23-25)17-7-9-18(10-8-17)20-14-24-26(16-20)22-6-2-4-12-28-22;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;1-2-10(12-7-15-16-8-12)4-3-9(1)11-5-13-14-6-11;7-5-1-2-6(8)4-3-5/h7-10,13-16,21-22H,1-6,11-12H2;9-10,12H,5-8H2,1-4H3;1-8H,(H,13,14)(H,15,16);1-4H/i7D,8D,9D,10D;;2*1D,2D,3D,4D.

What are the key properties of 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole?

1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole has a molecular weight of 1114.86 g/mol, XLogP of 12.37, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole is sourced from PubChem (CID 160641685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).