4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid

C99H94BBr3Cl4F6N20O12 — CID 159152016

About 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid

4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid (PubChem CID 159152016) has the molecular formula C99H94BBr3Cl4F6N20O12 and a molecular weight of 2262.29 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid
• PubChem CID: 159152016
• Molecular Formula: C99H94BBr3Cl4F6N20O12
• Molecular Weight: 2262.29 g/mol
• Exact Mass: 2256.37
• IUPAC Name: 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid
• SMILES: CC1(C)OB(c2ccc(CN3CCOc4cc(C5CC5)cc(F)c4C3=O)c(F)c2)OC1(C)C.Cn1cc(-c2nc3c(Cl)cccc3[nH]2)cn1.Cn1cc(-c2nc3nccc(Cl)c3[nH]2)cn1.Cn1cc(C(=O)O)cn1.Fc1cc(Br)ccc1CBr.Nc1nccc(Cl)c1N.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1NCCOc2cc(C3CC3)cc(F)c21.O=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)cc1F
• InChI: InChI=1S/C25H28BF2NO4.C19H16BrF2NO2.C12H12FNO2.C11H9ClN4.C10H8ClN5.C7H5Br2F.C5H4ClN3O2.C5H6ClN3.C5H6N2O2/c1-24(2)25(3,4)33-26(32-24)18-8-7-16(19(27)13-18)14-29-9-10-31-21-12-17(15-5-6-15)11-20(28)22(21)23(29)30;20-14-4-3-12(15(21)9-14)10-23-5-6-25-17-8-13(11-1-2-11)7-16(22)18(17)19(23)24;13-9-5-8(7-1-2-7)6-10-11(9)12(15)14-3-4-16-10;1-16-6-7(5-13-16)11-14-9-4-2-3-8(12)10(9)15-11;1-16-5-6(4-13-16)9-14-8-7(11)2-3-12-10(8)15-9;8-4-5-1-2-6(9)3-7(5)10;6-3-1-2-8-5(7)4(3)9(10)11;6-3-1-2-9-5(8)4(3)7;1-7-3-4(2-6-7)5(8)9/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3;3-4,7-9,11H,1-2,5-6,10H2;5-7H,1-4H2,(H,14,15);2-6H,1H3,(H,14,15);2-5H,1H3,(H,12,14,15);1-3H,4H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);2-3H,1H3,(H,8,9)
• InChIKey: KJKMYUSFADYPMP-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 423.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.29
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid?

The IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid (CID 159152016) is 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid?

The canonical SMILES for 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid is CC1(C)OB(c2ccc(CN3CCOc4cc(C5CC5)cc(F)c4C3=O)c(F)c2)OC1(C)C.Cn1cc(-c2nc3c(Cl)cccc3[nH]2)cn1.Cn1cc(-c2nc3nccc(Cl)c3[nH]2)cn1.Cn1cc(C(=O)O)cn1.Fc1cc(Br)ccc1CBr.Nc1nccc(Cl)c1N.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1NCCOc2cc(C3CC3)cc(F)c21.O=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)cc1F.

What is the InChIKey of 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid?

The InChIKey is KJKMYUSFADYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BF2NO4.C19H16BrF2NO2.C12H12FNO2.C11H9ClN4.C10H8ClN5.C7H5Br2F.C5H4ClN3O2.C5H6ClN3.C5H6N2O2/c1-24(2)25(3,4)33-26(32-24)18-8-7-16(19(27)13-18)14-29-9-10-31-21-12-17(15-5-6-15)11-20(28)22(21)23(29)30;20-14-4-3-12(15(21)9-14)10-23-5-6-25-17-8-13(11-1-2-11)7-16(22)18(17)19(23)24;13-9-5-8(7-1-2-7)6-10-11(9)12(15)14-3-4-16-10;1-16-6-7(5-13-16)11-14-9-4-2-3-8(12)10(9)15-11;1-16-5-6(4-13-16)9-14-8-7(11)2-3-12-10(8)15-9;8-4-5-1-2-6(9)3-7(5)10;6-3-1-2-8-5(7)4(3)9(10)11;6-3-1-2-9-5(8)4(3)7;1-7-3-4(2-6-7)5(8)9/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3;3-4,7-9,11H,1-2,5-6,10H2;5-7H,1-4H2,(H,14,15);2-6H,1H3,(H,14,15);2-5H,1H3,(H,12,14,15);1-3H,4H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);2-3H,1H3,(H,8,9).

What are the key properties of 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid?

4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid has a molecular weight of 2262.29 g/mol, XLogP of 21.00, 13 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(bromomethyl)-2-fluorobenzene;4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-2-(1-methylpyrazol-4-yl)-1H-benzimidazole;7-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-chloro-3-nitropyridin-2-amine;4-chloropyridine-2,3-diamine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 159152016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).