3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine

C92H128B3Br2Cl4FN14O7 — CID 162229012

About 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine

3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine (PubChem CID 162229012) has the molecular formula C92H128B3Br2Cl4FN14O7 and a molecular weight of 1896.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine
• PubChem CID: 162229012
• Molecular Formula: C92H128B3Br2Cl4FN14O7
• Molecular Weight: 1896.19 g/mol
• Exact Mass: 1891.75
• IUPAC Name: 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine
• SMILES: Brc1cccc(-c2ccn[nH]2)c1.C.C.C1CCOC1.CC(C)(C)c1cc(C(C)(C)C)nc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(Cl)nc(Cl)n1.Cn1ccc(-c2cccc(-c3nc(C(C)(C)C)cc(C(C)(C)C)n3)c2)n1.Cn1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cccc(Br)c2)n1.[2H]CF
• InChI: InChI=1S/C22H28N4.C16H21BN2O2.C12H24B2O4.C12H19ClN2.C10H9BrN2.C9H7BrN2.C4HCl3N2.C4H8O.CH3F.2CH4/c1-21(2,3)18-14-19(22(4,5)6)24-20(23-18)16-10-8-9-15(13-16)17-11-12-26(7)25-17;1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14-9-10-19(5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)8-7-9(12(4,5)6)15-10(13)14-8;1-13-6-5-10(12-13)8-3-2-4-9(11)7-8;10-8-3-1-2-7(6-8)9-4-5-11-12-9;5-2-1-3(6)9-4(7)8-2;1-2-4-5-3-1;1-2;;/h8-14H,1-7H3;6-11H,1-5H3;1-8H3;7H,1-6H3;2-7H,1H3;1-6H,(H,11,12);1H;1-4H2;1H3;2*1H4/i;;;;;;;;1D
• InChIKey: ZVDSKLRUGIEKBK-CDXTWVRVSA-N
• XLogP: 24.28
• TPSA: 224.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.19
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine?

The IUPAC name of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine (CID 162229012) is 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine.

What is the SMILES notation for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine?

The canonical SMILES for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine is Brc1cccc(-c2ccn[nH]2)c1.C.C.C1CCOC1.CC(C)(C)c1cc(C(C)(C)C)nc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(Cl)nc(Cl)n1.Cn1ccc(-c2cccc(-c3nc(C(C)(C)C)cc(C(C)(C)C)n3)c2)n1.Cn1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cccc(Br)c2)n1.[2H]CF.

What is the InChIKey of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine?

The InChIKey is ZVDSKLRUGIEKBK-CDXTWVRVSA-N. The full InChI is InChI=1S/C22H28N4.C16H21BN2O2.C12H24B2O4.C12H19ClN2.C10H9BrN2.C9H7BrN2.C4HCl3N2.C4H8O.CH3F.2CH4/c1-21(2,3)18-14-19(22(4,5)6)24-20(23-18)16-10-8-9-15(13-16)17-11-12-26(7)25-17;1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14-9-10-19(5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)8-7-9(12(4,5)6)15-10(13)14-8;1-13-6-5-10(12-13)8-3-2-4-9(11)7-8;10-8-3-1-2-7(6-8)9-4-5-11-12-9;5-2-1-3(6)9-4(7)8-2;1-2-4-5-3-1;1-2;;/h8-14H,1-7H3;6-11H,1-5H3;1-8H3;7H,1-6H3;2-7H,1H3;1-6H,(H,11,12);1H;1-4H2;1H3;2*1H4/i;;;;;;;;1D;;.

What are the key properties of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine?

3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine has a molecular weight of 1896.19 g/mol, XLogP of 24.28, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;4,6-ditert-butyl-2-chloropyrimidine;4,6-ditert-butyl-2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidine;methane;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloropyrimidine is sourced from PubChem (CID 162229012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).