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

C47H58B2BrFeN11O10 — CID 159152713

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

1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159152713) has the molecular formula C47H58B2BrFeN11O10 and a molecular weight of 1094.42 g/mol. Its IUPAC name is 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159152713
• Molecular Formula: C47H58B2BrFeN11O10
• Molecular Weight: 1094.42 g/mol
• Exact Mass: 1093.31
• IUPAC Name: 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.Nc1cccc(-c2cn[nH]c2)c1.O=[N+]([O-])c1cccc(-c2cn[nH]c2)c1.O=[N+]([O-])c1cccc(Br)c1.[Fe]
• InChI: InChI=1S/C14H23BN2O4.C9H15BN2O2.C9H7N3O2.C9H9N3.C6H4BrNO2.Fe/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;13-12(14)9-3-1-2-7(4-9)8-5-10-11-6-8;10-9-3-1-2-7(4-9)8-5-11-12-6-8;7-5-2-1-3-6(4-5)8(9)10;/h8-9H,1-7H3;5-6H,1-4H3,(H,11,12);1-6H,(H,10,11);1-6H,10H2,(H,11,12);1-4H
• InChIKey: KJMVAMXADBNJQW-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 279.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.42
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159152713) is 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

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

The canonical SMILES for 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.Nc1cccc(-c2cn[nH]c2)c1.O=[N+]([O-])c1cccc(-c2cn[nH]c2)c1.O=[N+]([O-])c1cccc(Br)c1.[Fe].

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

The InChIKey is KJMVAMXADBNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C9H15BN2O2.C9H7N3O2.C9H9N3.C6H4BrNO2.Fe/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;13-12(14)9-3-1-2-7(4-9)8-5-10-11-6-8;10-9-3-1-2-7(4-9)8-5-11-12-6-8;7-5-2-1-3-6(4-5)8(9)10;/h8-9H,1-7H3;5-6H,1-4H3,(H,11,12);1-6H,(H,10,11);1-6H,10H2,(H,11,12);1-4H;.

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

1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1094.42 g/mol, XLogP of 8.67, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159152713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).