3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline

C53H52BBrN12O8 — CID 167607004

About 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline

3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline (PubChem CID 167607004) has the molecular formula C53H52BBrN12O8 and a molecular weight of 1075.79 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline.

Molecular Properties

• Compound Name: 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline
• PubChem CID: 167607004
• Molecular Formula: C53H52BBrN12O8
• Molecular Weight: 1075.79 g/mol
• Exact Mass: 1074.33
• IUPAC Name: 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccnc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccnc1.O=[N+]([O-])c1cc(Br)ccc1-c1cccnc1
• InChI: InChI=1S/C14H23BN2O4.C14H10N4O2.C14H12N4.C11H7BrN2O2/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;19-18(20)14-6-10(12-8-16-17-9-12)3-4-13(14)11-2-1-5-15-7-11;15-14-6-10(12-8-17-18-9-12)3-4-13(14)11-2-1-5-16-7-11;12-9-3-4-10(11(6-9)14(15)16)8-2-1-5-13-7-8/h8-9H,1-7H3;1-9H,(H,16,17);1-9H,15H2,(H,17,18);1-7H
• InChIKey: KNAXUKKHZPTUFW-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 270.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.79
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	3
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 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline?

The IUPAC name of 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline (CID 167607004) is 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline.

What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline?

The canonical SMILES for 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccnc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccnc1.O=[N+]([O-])c1cc(Br)ccc1-c1cccnc1.

What is the InChIKey of 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline?

The InChIKey is KNAXUKKHZPTUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C14H10N4O2.C14H12N4.C11H7BrN2O2/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;19-18(20)14-6-10(12-8-16-17-9-12)3-4-13(14)11-2-1-5-15-7-11;15-14-6-10(12-8-17-18-9-12)3-4-13(14)11-2-1-5-16-7-11;12-9-3-4-10(11(6-9)14(15)16)8-2-1-5-13-7-8/h8-9H,1-7H3;1-9H,(H,16,17);1-9H,15H2,(H,17,18);1-7H.

What are the key properties of 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline?

3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline has a molecular weight of 1075.79 g/mol, XLogP of 11.15, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline is sourced from PubChem (CID 167607004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).