4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C79H72BBr3ClF4N19O4S5 — CID 158139829

About 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158139829) has the molecular formula C79H72BBr3ClF4N19O4S5 and a molecular weight of 1873.88 g/mol. Its IUPAC name is 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158139829
• Molecular Formula: C79H72BBr3ClF4N19O4S5
• Molecular Weight: 1873.88 g/mol
• Exact Mass: 1869.19
• IUPAC Name: 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Brc1nccs1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1[nH]ncc1Br.Cc1nn(-c2nccs2)cc1-c1ccc(N)cc1.Cc1nn(-c2nccs2)cc1-c1ccc(N)cc1.Cc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.Cc1nn(-c2nccs2)cc1Br.O=C(Cl)c1c(F)cccc1F
• InChI: InChI=1S/C20H14F2N4OS.2C13H12N4S.C12H18BNO2.C7H6BrN3S.C7H3ClF2O.C4H5BrN2.C3H2BrNS/c1-12-15(11-26(25-12)20-23-9-10-28-20)13-5-7-14(8-6-13)24-19(27)18-16(21)3-2-4-17(18)22;2*1-9-12(10-2-4-11(14)5-3-10)8-17(16-9)13-15-6-7-18-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-5-6(8)4-11(10-5)7-9-2-3-12-7;8-7(11)6-4(9)2-1-3-5(6)10;1-3-4(5)2-6-7-3;4-3-5-1-2-6-3/h2-11H,1H3,(H,24,27);2*2-8H,14H2,1H3;5-8H,14H2,1-4H3;2-4H,1H3;1-3H;2H,1H3,(H,6,7);1-2H
• InChIKey: FTULAUXYUOFLSY-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 307.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.88
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158139829) is 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Brc1nccs1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1[nH]ncc1Br.Cc1nn(-c2nccs2)cc1-c1ccc(N)cc1.Cc1nn(-c2nccs2)cc1-c1ccc(N)cc1.Cc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.Cc1nn(-c2nccs2)cc1Br.O=C(Cl)c1c(F)cccc1F.

What is the InChIKey of 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is FTULAUXYUOFLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS.2C13H12N4S.C12H18BNO2.C7H6BrN3S.C7H3ClF2O.C4H5BrN2.C3H2BrNS/c1-12-15(11-26(25-12)20-23-9-10-28-20)13-5-7-14(8-6-13)24-19(27)18-16(21)3-2-4-17(18)22;2*1-9-12(10-2-4-11(14)5-3-10)8-17(16-9)13-15-6-7-18-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-5-6(8)4-11(10-5)7-9-2-3-12-7;8-7(11)6-4(9)2-1-3-5(6)10;1-3-4(5)2-6-7-3;4-3-5-1-2-6-3/h2-11H,1H3,(H,24,27);2*2-8H,14H2,1H3;5-8H,14H2,1-4H3;2-4H,1H3;1-3H;2H,1H3,(H,6,7);1-2H.

What are the key properties of 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1873.88 g/mol, XLogP of 20.31, 11 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-methyl-1H-pyrazole;2-(4-bromo-3-methylpyrazol-1-yl)-1,3-thiazole;2-bromo-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide;bis(4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]aniline);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).