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

C54H57BBr2F6N10O5 — CID 160986938

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

1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160986938) has the molecular formula C54H57BBr2F6N10O5 and a molecular weight of 1210.72 g/mol. Its IUPAC name is 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160986938
• Molecular Formula: C54H57BBr2F6N10O5
• Molecular Weight: 1210.72 g/mol
• Exact Mass: 1208.29
• IUPAC Name: 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Fc1c(-c2cn[nH]c2)ccc(-c2cn[nH]c2)c1F.Fc1c(-c2cnn(C3CCCCO3)c2)ccc(-c2cnn(C3CCCCO3)c2)c1F.Fc1c(Br)ccc(Br)c1F
• InChI: InChI=1S/C22H24F2N4O2.C14H23BN2O3.C12H8F2N4.C6H2Br2F2/c23-21-17(15-11-25-27(13-15)19-5-1-3-9-29-19)7-8-18(22(21)24)16-12-26-28(14-16)20-6-2-4-10-30-20;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;13-11-9(7-3-15-16-4-7)1-2-10(12(11)14)8-5-17-18-6-8;7-3-1-2-4(8)6(10)5(3)9/h7-8,11-14,19-20H,1-6,9-10H2;9-10,12H,5-8H2,1-4H3;1-6H,(H,15,16)(H,17,18);1-2H
• InChIKey: TUCFXZZROCQCNB-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 156.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.72
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160986938) is 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for 1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Fc1c(-c2cn[nH]c2)ccc(-c2cn[nH]c2)c1F.Fc1c(-c2cnn(C3CCCCO3)c2)ccc(-c2cnn(C3CCCCO3)c2)c1F.Fc1c(Br)ccc(Br)c1F.

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

The InChIKey is TUCFXZZROCQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2.C14H23BN2O3.C12H8F2N4.C6H2Br2F2/c23-21-17(15-11-25-27(13-15)19-5-1-3-9-29-19)7-8-18(22(21)24)16-12-26-28(14-16)20-6-2-4-10-30-20;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;13-11-9(7-3-15-16-4-7)1-2-10(12(11)14)8-5-17-18-6-8;7-3-1-2-4(8)6(10)5(3)9/h7-8,11-14,19-20H,1-6,9-10H2;9-10,12H,5-8H2,1-4H3;1-6H,(H,15,16)(H,17,18);1-2H.

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

1,4-dibromo-2,3-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1210.72 g/mol, XLogP of 13.21, 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-difluorobenzene;4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160986938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).