5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline

C106H118BrF5N32O14 — CID 159014831

About 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline

5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline (PubChem CID 159014831) has the molecular formula C106H118BrF5N32O14 and a molecular weight of 2239.21 g/mol. Its IUPAC name is 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline.

Molecular Properties

• Compound Name: 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline
• PubChem CID: 159014831
• Molecular Formula: C106H118BrF5N32O14
• Molecular Weight: 2239.21 g/mol
• Exact Mass: 2236.86
• IUPAC Name: 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline
• SMILES: CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2cc(-c3ccn[nH]3)ccc2N)C1.CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2cc(-c3ccn[nH]3)ccc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCCC(F)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1.FC1(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)CCCNC1.N#CN1CCCC(F)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1.Nc1cc(-c2ccn[nH]2)ccc1[N+](=O)[O-].Nc1cc(Br)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H24FN5O5.C20H26FN5O3.C20H24FN5O2.C16H15FN6.C15H16FN5.C9H8N4O2.C6H5BrN2O2/c1-19(2,3)31-18(28)25-10-4-8-20(21,12-25)17(27)23-15-11-13(14-7-9-22-24-14)5-6-16(15)26(29)30;1-19(2,3)29-18(28)26-10-4-8-20(21,12-26)17(27)24-16-11-13(5-6-14(16)22)15-7-9-23-25-15;1-19(2,3)28-18(27)26-10-4-8-20(21,12-26)17-23-15-6-5-13(11-16(15)24-17)14-7-9-22-25-14;17-16(5-1-7-23(9-16)10-18)15-20-13-3-2-11(8-14(13)21-15)12-4-6-19-22-12;16-15(5-1-6-17-9-15)14-19-12-3-2-10(8-13(12)20-14)11-4-7-18-21-11;10-7-5-6(8-3-4-11-12-8)1-2-9(7)13(14)15;7-4-1-2-6(9(10)11)5(8)3-4/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,24)(H,23,27);5-7,9,11H,4,8,10,12,22H2,1-3H3,(H,23,25)(H,24,27);5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,25)(H,23,24);2-4,6,8H,1,5,7,9H2,(H,19,22)(H,20,21);2-4,7-8,17H,1,5-6,9H2,(H,18,21)(H,19,20);1-5H,10H2,(H,11,12);1-3H,8H2
• InChIKey: JSYMMSHHQFKQIW-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 651.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.21
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline?

The IUPAC name of 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline (CID 159014831) is 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline.

What is the SMILES notation for 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline?

The canonical SMILES for 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2cc(-c3ccn[nH]3)ccc2N)C1.CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2cc(-c3ccn[nH]3)ccc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCCC(F)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1.FC1(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)CCCNC1.N#CN1CCCC(F)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1.Nc1cc(-c2ccn[nH]2)ccc1[N+](=O)[O-].Nc1cc(Br)ccc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline?

The InChIKey is JSYMMSHHQFKQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O5.C20H26FN5O3.C20H24FN5O2.C16H15FN6.C15H16FN5.C9H8N4O2.C6H5BrN2O2/c1-19(2,3)31-18(28)25-10-4-8-20(21,12-25)17(27)23-15-11-13(14-7-9-22-24-14)5-6-16(15)26(29)30;1-19(2,3)29-18(28)26-10-4-8-20(21,12-26)17(27)24-16-11-13(5-6-14(16)22)15-7-9-23-25-15;1-19(2,3)28-18(27)26-10-4-8-20(21,12-26)17-23-15-6-5-13(11-16(15)24-17)14-7-9-22-25-14;17-16(5-1-7-23(9-16)10-18)15-20-13-3-2-11(8-14(13)21-15)12-4-6-19-22-12;16-15(5-1-6-17-9-15)14-19-12-3-2-10(8-13(12)20-14)11-4-7-18-21-11;10-7-5-6(8-3-4-11-12-8)1-2-9(7)13(14)15;7-4-1-2-6(9(10)11)5(8)3-4/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,24)(H,23,27);5-7,9,11H,4,8,10,12,22H2,1-3H3,(H,23,25)(H,24,27);5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,25)(H,23,24);2-4,6,8H,1,5,7,9H2,(H,19,22)(H,20,21);2-4,7-8,17H,1,5-6,9H2,(H,18,21)(H,19,20);1-5H,10H2,(H,11,12);1-3H,8H2.

What are the key properties of 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline?

5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline has a molecular weight of 2239.21 g/mol, XLogP of 19.85, 16 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 159014831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).