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

C50H46BBrF3N9O8S3 — CID 167629674

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

2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (PubChem CID 167629674) has the molecular formula C50H46BBrF3N9O8S3 and a molecular weight of 1144.88 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.

Molecular Properties

• Compound Name: 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
• PubChem CID: 167629674
• Molecular Formula: C50H46BBrF3N9O8S3
• Molecular Weight: 1144.88 g/mol
• Exact Mass: 1143.19
• IUPAC Name: 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-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-c1ccc(F)s1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccc(F)s1.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(F)s1
• InChI: InChI=1S/C14H23BN2O4.C13H8FN3O2S.C13H10FN3S.C10H5BrFNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;14-13-4-3-12(20-13)10-2-1-8(5-11(10)17(18)19)9-6-15-16-7-9;14-13-4-3-12(18-13)10-2-1-8(5-11(10)15)9-6-16-17-7-9;11-6-1-2-7(8(5-6)13(14)15)9-3-4-10(12)16-9/h8-9H,1-7H3;1-7H,(H,15,16);1-7H,15H2,(H,16,17);1-5H
• InChIKey: NPNODPGIWSUTEM-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 232.24 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	1144.88
LogP ≤ 5	13.57
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 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?

The IUPAC name of 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (CID 167629674) is 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.

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

The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-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-c1ccc(F)s1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccc(F)s1.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(F)s1.

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

The InChIKey is NPNODPGIWSUTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C13H8FN3O2S.C13H10FN3S.C10H5BrFNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;14-13-4-3-12(20-13)10-2-1-8(5-11(10)17(18)19)9-6-15-16-7-9;14-13-4-3-12(18-13)10-2-1-8(5-11(10)15)9-6-16-17-7-9;11-6-1-2-7(8(5-6)13(14)15)9-3-4-10(12)16-9/h8-9H,1-7H3;1-7H,(H,15,16);1-7H,15H2,(H,16,17);1-5H.

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

2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline has a molecular weight of 1144.88 g/mol, XLogP of 13.57, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 167629674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).