4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline

C56H55BBrN9O8 — CID 167642451

About 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline

4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline (PubChem CID 167642451) has the molecular formula C56H55BBrN9O8 and a molecular weight of 1072.83 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline.

Molecular Properties

• Compound Name: 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline
• PubChem CID: 167642451
• Molecular Formula: C56H55BBrN9O8
• Molecular Weight: 1072.83 g/mol
• Exact Mass: 1071.35
• IUPAC Name: 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-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-c1ccccc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1
• InChI: InChI=1S/C15H11N3O2.C15H13N3.C14H23BN2O4.C12H8BrNO2/c19-18(20)15-8-12(13-9-16-17-10-13)6-7-14(15)11-4-2-1-3-5-11;16-15-8-12(13-9-17-18-10-13)6-7-14(15)11-4-2-1-3-5-11;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-10H,(H,16,17);1-10H,16H2,(H,17,18);8-9H,1-7H3;1-8H
• InChIKey: PIYDOTIZNNICRR-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 232.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.83
LogP ≤ 5	12.97
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-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline?

The IUPAC name of 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline (CID 167642451) is 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline.

What is the SMILES notation for 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline?

The canonical SMILES for 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-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-c1ccccc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1.

What is the InChIKey of 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline?

The InChIKey is PIYDOTIZNNICRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.C15H13N3.C14H23BN2O4.C12H8BrNO2/c19-18(20)15-8-12(13-9-16-17-10-13)6-7-14(15)11-4-2-1-3-5-11;16-15-8-12(13-9-17-18-10-13)6-7-14(15)11-4-2-1-3-5-11;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-10H,(H,16,17);1-10H,16H2,(H,17,18);8-9H,1-7H3;1-8H.

What are the key properties of 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline?

4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline has a molecular weight of 1072.83 g/mol, XLogP of 12.97, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 167642451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).