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

C40H40BBr3F6N4O4 — CID 159348493

IUPAC4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESCC1(C)OB(c2cc(F)c(-c3cnn(C4CCCCO4)c3)cc2F)OC1(C)C.Fc1cc(-c2cnn(C3CCCCO3)c2)c(F)cc1Br.Fc1cc(Br)c(F)cc1Br
InChIInChI=1S/C20H25BF2N2O3.C14H13BrF2N2O.C6H2Br2F2/c1-19(2)20(3,4)28-21(27-19)15-10-16(22)14(9-17(15)23)13-11-24-25(12-13)18-7-5-6-8-26-18;15-11-6-12(16)10(5-13(11)17)9-7-18-19(8-9)14-3-1-2-4-20-14;7-3-1-5(9)4(8)2-6(3)10/h9-12,18H,5-8H2,1-4H3;5-8,14H,1-4H2;1-2H
InChIKeyLHAKMDPPVYMSCN-UHFFFAOYSA-N
MW1005.30 g/mol
LogP11.61
Rot. Bonds5

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

4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole (PubChem CID 159348493) has the molecular formula C40H40BBr3F6N4O4 and a molecular weight of 1005.30 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole
PubChem CID159348493
Molecular FormulaC40H40BBr3F6N4O4
Molecular Weight1005.30 g/mol
Exact Mass1002.06
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESCC1(C)OB(c2cc(F)c(-c3cnn(C4CCCCO4)c3)cc2F)OC1(C)C.Fc1cc(-c2cnn(C3CCCCO3)c2)c(F)cc1Br.Fc1cc(Br)c(F)cc1Br
InChIInChI=1S/C20H25BF2N2O3.C14H13BrF2N2O.C6H2Br2F2/c1-19(2)20(3,4)28-21(27-19)15-10-16(22)14(9-17(15)23)13-11-24-25(12-13)18-7-5-6-8-26-18;15-11-6-12(16)10(5-13(11)17)9-7-18-19(8-9)14-3-1-2-4-20-14;7-3-1-5(9)4(8)2-6(3)10/h9-12,18H,5-8H2,1-4H3;5-8,14H,1-4H2;1-2H
InChIKeyLHAKMDPPVYMSCN-UHFFFAOYSA-N
XLogP11.61
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.30
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole with MolForge

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Related Compounds

1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,5-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 159724352
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
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
1,4-dibromo-2-fluorobenzene;4-[2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2-fluoro-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 161525196
5-bromo-2-methyl-1H-indene;4-(2-methyl-1H-inden-5-yl)-1-(oxan-2-yl)pyrazole;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161593229

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole (CID 159348493) is 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole is CC1(C)OB(c2cc(F)c(-c3cnn(C4CCCCO4)c3)cc2F)OC1(C)C.Fc1cc(-c2cnn(C3CCCCO3)c2)c(F)cc1Br.Fc1cc(Br)c(F)cc1Br.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole?
The InChIKey is LHAKMDPPVYMSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BF2N2O3.C14H13BrF2N2O.C6H2Br2F2/c1-19(2)20(3,4)28-21(27-19)15-10-16(22)14(9-17(15)23)13-11-24-25(12-13)18-7-5-6-8-26-18;15-11-6-12(16)10(5-13(11)17)9-7-18-19(8-9)14-3-1-2-4-20-14;7-3-1-5(9)4(8)2-6(3)10/h9-12,18H,5-8H2,1-4H3;5-8,14H,1-4H2;1-2H.
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole?
4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole has a molecular weight of 1005.30 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-1-(oxan-2-yl)pyrazole;1,4-dibromo-2,5-difluorobenzene;4-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 159348493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).