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

C53H55BBrN9O8S3 — CID 167640956

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

2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (PubChem CID 167640956) has the molecular formula C53H55BBrN9O8S3 and a molecular weight of 1132.99 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.

Molecular Properties

• Compound Name: 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
• PubChem CID: 167640956
• Molecular Formula: C53H55BBrN9O8S3
• Molecular Weight: 1132.99 g/mol
• Exact Mass: 1131.26
• IUPAC Name: 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(-c2ccc(-c3cn[nH]c3)cc2N)s1.Cc1ccc(-c2ccc(-c3cn[nH]c3)cc2[N+](=O)[O-])s1.Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])s1
• InChI: InChI=1S/C14H23BN2O4.C14H11N3O2S.C14H13N3S.C11H8BrNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-9-2-5-14(20-9)12-4-3-10(6-13(12)17(18)19)11-7-15-16-8-11;1-9-2-5-14(18-9)12-4-3-10(6-13(12)15)11-7-16-17-8-11;1-7-2-5-11(16-7)9-4-3-8(12)6-10(9)13(14)15/h8-9H,1-7H3;2-8H,1H3,(H,15,16);2-8H,15H2,1H3,(H,16,17);2-6H,1H3
• InChIKey: PDOPYCJTWIMQBR-UHFFFAOYSA-N
• XLogP: 14.08
• 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	1132.99
LogP ≤ 5	14.08
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-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?

The IUPAC name of 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (CID 167640956) is 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.

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

The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(-c2ccc(-c3cn[nH]c3)cc2N)s1.Cc1ccc(-c2ccc(-c3cn[nH]c3)cc2[N+](=O)[O-])s1.Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])s1.

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

The InChIKey is PDOPYCJTWIMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C14H11N3O2S.C14H13N3S.C11H8BrNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-9-2-5-14(20-9)12-4-3-10(6-13(12)17(18)19)11-7-15-16-8-11;1-9-2-5-14(18-9)12-4-3-10(6-13(12)15)11-7-16-17-8-11;1-7-2-5-11(16-7)9-4-3-8(12)6-10(9)13(14)15/h8-9H,1-7H3;2-8H,1H3,(H,15,16);2-8H,15H2,1H3,(H,16,17);2-6H,1H3.

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

2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline has a molecular weight of 1132.99 g/mol, XLogP of 14.08, 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-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 167640956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).