1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid

C48H54BBrN12O12 — CID 163527085

About 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid

1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid (PubChem CID 163527085) has the molecular formula C48H54BBrN12O12 and a molecular weight of 1081.75 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid.

Molecular Properties

• Compound Name: 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid
• PubChem CID: 163527085
• Molecular Formula: C48H54BBrN12O12
• Molecular Weight: 1081.75 g/mol
• Exact Mass: 1080.33
• IUPAC Name: 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid
• SMILES: CC.CC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.O=[N+]([O-])c1ccc(-c2cn[nH]c2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1cn[nH]c1
• InChI: InChI=1S/C14H15N3O4.C14H17N3O2.C9H7N3O2.C6H4BrNO2.C3H5BN2O2.C2H6/c1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10;13-12(14)9-3-1-7(2-4-9)8-5-10-11-6-8;7-5-1-3-6(4-2-5)8(9)10;7-4(8)3-1-5-6-2-3;1-2/h4-9H,1-3H3;4-9H,15H2,1-3H3;1-6H,(H,10,11);1-4H;1-2,7-8H,(H,5,6);1-2H3
• InChIKey: DPRXHIPIEKVLSV-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 341.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.75
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid?

The IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid (CID 163527085) is 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid.

What is the SMILES notation for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid?

The canonical SMILES for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid is CC.CC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.O=[N+]([O-])c1ccc(-c2cn[nH]c2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1cn[nH]c1.

What is the InChIKey of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid?

The InChIKey is DPRXHIPIEKVLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4.C14H17N3O2.C9H7N3O2.C6H4BrNO2.C3H5BN2O2.C2H6/c1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10;13-12(14)9-3-1-7(2-4-9)8-5-10-11-6-8;7-5-1-3-6(4-2-5)8(9)10;7-4(8)3-1-5-6-2-3;1-2/h4-9H,1-3H3;4-9H,15H2,1-3H3;1-6H,(H,10,11);1-4H;1-2,7-8H,(H,5,6);1-2H3.

What are the key properties of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid?

1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid has a molecular weight of 1081.75 g/mol, XLogP of 9.61, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid is sourced from PubChem (CID 163527085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).