benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine

C58H47FN14O6 — CID 157420948

About benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine

benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine (PubChem CID 157420948) has the molecular formula C58H47FN14O6 and a molecular weight of 1055.10 g/mol. Its IUPAC name is benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine.

Molecular Properties

• Compound Name: benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine
• PubChem CID: 157420948
• Molecular Formula: C58H47FN14O6
• Molecular Weight: 1055.10 g/mol
• Exact Mass: 1054.38
• IUPAC Name: benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine
• SMILES: Nc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.O=C(c1ccc[nH]1)c1cc([N+](=O)[O-])ccc1F.O=Cc1ccccc1.O=[N+]([O-])c1ccc2[nH]nc(-c3ccc[nH]3)c2c1.c1ccc(CNc2ccc3[nH]nc(-c4ccc[nH]4)c3c2)cc1
• InChI: InChI=1S/C18H16N4.C11H7FN2O3.C11H8N4O2.C11H10N4.C7H6O/c1-2-5-13(6-3-1)12-20-14-8-9-16-15(11-14)18(22-21-16)17-7-4-10-19-17;12-9-4-3-7(14(16)17)6-8(9)11(15)10-2-1-5-13-10;16-15(17)7-3-4-9-8(6-7)11(14-13-9)10-2-1-5-12-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10;8-6-7-4-2-1-3-5-7/h1-11,19-20H,12H2,(H,21,22);1-6,13H;1-6,12H,(H,13,14);1-6,13H,12H2,(H,14,15);1-6H
• InChIKey: BPJYWKVEYDFKAC-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 307.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.10
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine?

The IUPAC name of benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine (CID 157420948) is benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine.

What is the SMILES notation for benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine?

The canonical SMILES for benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine is Nc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.O=C(c1ccc[nH]1)c1cc([N+](=O)[O-])ccc1F.O=Cc1ccccc1.O=[N+]([O-])c1ccc2[nH]nc(-c3ccc[nH]3)c2c1.c1ccc(CNc2ccc3[nH]nc(-c4ccc[nH]4)c3c2)cc1.

What is the InChIKey of benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine?

The InChIKey is BPJYWKVEYDFKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4.C11H7FN2O3.C11H8N4O2.C11H10N4.C7H6O/c1-2-5-13(6-3-1)12-20-14-8-9-16-15(11-14)18(22-21-16)17-7-4-10-19-17;12-9-4-3-7(14(16)17)6-8(9)11(15)10-2-1-5-13-10;16-15(17)7-3-4-9-8(6-7)11(14-13-9)10-2-1-5-12-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10;8-6-7-4-2-1-3-5-7/h1-11,19-20H,12H2,(H,21,22);1-6,13H;1-6,12H,(H,13,14);1-6,13H,12H2,(H,14,15);1-6H.

What are the key properties of benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine?

benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine has a molecular weight of 1055.10 g/mol, XLogP of 12.57, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;N-benzyl-3-(1H-pyrrol-2-yl)-1H-indazol-5-amine;(2-fluoro-5-nitrophenyl)-(1H-pyrrol-2-yl)methanone;5-nitro-3-(1H-pyrrol-2-yl)-1H-indazole;3-(1H-pyrrol-2-yl)-1H-indazol-5-amine is sourced from PubChem (CID 157420948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).