4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline

C56H52BBrF3N9O8 — CID 167691472

About 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline

4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline (PubChem CID 167691472) has the molecular formula C56H52BBrF3N9O8 and a molecular weight of 1126.80 g/mol. Its IUPAC name is 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline.

Molecular Properties

• Compound Name: 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline
• PubChem CID: 167691472
• Molecular Formula: C56H52BBrF3N9O8
• Molecular Weight: 1126.80 g/mol
• Exact Mass: 1125.32
• IUPAC Name: 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(Br)ccc1-c1cccc(F)c1
• InChI: InChI=1S/C15H10FN3O2.C15H12FN3.C14H23BN2O4.C12H7BrFNO2/c16-13-3-1-2-11(6-13)14-5-4-10(7-15(14)19(20)21)12-8-17-18-9-12;16-13-3-1-2-11(6-13)14-5-4-10(7-15(14)17)12-8-18-19-9-12;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-9-4-5-11(12(7-9)15(16)17)8-2-1-3-10(14)6-8/h1-9H,(H,17,18);1-9H,17H2,(H,18,19);8-9H,1-7H3;1-7H
• InChIKey: WZZGJMAGJPSWBY-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 232.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.80
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline?

The IUPAC name of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline (CID 167691472) is 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline.

What is the SMILES notation for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline?

The canonical SMILES for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(Br)ccc1-c1cccc(F)c1.

What is the InChIKey of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline?

The InChIKey is WZZGJMAGJPSWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O2.C15H12FN3.C14H23BN2O4.C12H7BrFNO2/c16-13-3-1-2-11(6-13)14-5-4-10(7-15(14)19(20)21)12-8-17-18-9-12;16-13-3-1-2-11(6-13)14-5-4-10(7-15(14)17)12-8-18-19-9-12;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-9-4-5-11(12(7-9)15(16)17)8-2-1-3-10(14)6-8/h1-9H,(H,17,18);1-9H,17H2,(H,18,19);8-9H,1-7H3;1-7H.

What are the key properties of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline?

4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline has a molecular weight of 1126.80 g/mol, XLogP of 13.38, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(3-fluorophenyl)-3-nitrophenyl]-1H-pyrazole;2-(3-fluorophenyl)-5-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 167691472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).