1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C52H48B3BrF4N10O5 — CID 161417988

About 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 161417988) has the molecular formula C52H48B3BrF4N10O5 and a molecular weight of 1081.35 g/mol. Its IUPAC name is 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 161417988
• Molecular Formula: C52H48B3BrF4N10O5
• Molecular Weight: 1081.35 g/mol
• Exact Mass: 1080.32
• IUPAC Name: 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: CB1OB(C)OB(C)O1.Cc1c(F)cc(C2CC=NN2C(=O)C23CC(Cn4ncc5cc(C#N)ccc54)(C2)C3)cc1F.N#Cc1ccc2c(cnn2CC23CC(C(=O)N4N=CCC4c4cc(F)c(Br)c(F)c4)(C2)C3)c1
• InChI: InChI=1S/C25H21F2N5O.C24H18BrF2N5O.C3H9B3O3/c1-15-19(26)7-17(8-20(15)27)22-4-5-29-32(22)23(33)25-11-24(12-25,13-25)14-31-21-3-2-16(9-28)6-18(21)10-30-31;25-21-17(26)6-15(7-18(21)27)20-3-4-29-32(20)22(33)24-10-23(11-24,12-24)13-31-19-2-1-14(8-28)5-16(19)9-30-31;1-4-7-5(2)9-6(3)8-4/h2-3,5-8,10,22H,4,11-14H2,1H3;1-2,4-7,9,20H,3,10-13H2;1-3H3
• InChIKey: VWINVAVVADIYGB-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 176.25 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.35
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 161417988) is 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.Cc1c(F)cc(C2CC=NN2C(=O)C23CC(Cn4ncc5cc(C#N)ccc54)(C2)C3)cc1F.N#Cc1ccc2c(cnn2CC23CC(C(=O)N4N=CCC4c4cc(F)c(Br)c(F)c4)(C2)C3)c1.

What is the InChIKey of 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is VWINVAVVADIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O.C24H18BrF2N5O.C3H9B3O3/c1-15-19(26)7-17(8-20(15)27)22-4-5-29-32(22)23(33)25-11-24(12-25,13-25)14-31-21-3-2-16(9-28)6-18(21)10-30-31;25-21-17(26)6-15(7-18(21)27)20-3-4-29-32(20)22(33)24-10-23(11-24,12-24)13-31-19-2-1-14(8-28)5-16(19)9-30-31;1-4-7-5(2)9-6(3)8-4/h2-3,5-8,10,22H,4,11-14H2,1H3;1-2,4-7,9,20H,3,10-13H2;1-3H3.

What are the key properties of 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1081.35 g/mol, XLogP of 10.11, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-(4-bromo-3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;1-[[3-[3-(3,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]methyl]indazole-5-carbonitrile;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 161417988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).