2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C89H110BBr3IN15O6 — CID 167590837

About 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167590837) has the molecular formula C89H110BBr3IN15O6 and a molecular weight of 1863.39 g/mol. Its IUPAC name is 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 167590837
• Molecular Formula: C89H110BBr3IN15O6
• Molecular Weight: 1863.39 g/mol
• Exact Mass: 1859.55
• IUPAC Name: 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCCC#N.CI.N#CCCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCCOCc1ccccc1
• InChI: InChI=1S/C23H24N4O.C20H21BrN2O.C16H18N4O.C9H15BN2O2.C7H6BrNO.C7H13N.C6H10BrN.CH3I/c24-23-20(8-4-5-13-28-16-17-6-2-1-3-7-17)14-18-9-10-19(15-22(18)26-23)21-11-12-25-27-21;21-18-10-9-16-12-17(20(22)23-19(16)13-18)8-4-5-11-24-14-15-6-2-1-3-7-15;17-16-13(3-1-2-8-21)9-11-4-5-12(10-15(11)19-16)14-6-7-18-20-14;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;8-6-2-1-5(4-10)7(9)3-6;1-2-3-4-5-6-7-8;7-5-3-1-2-4-6-8;1-2/h1-3,6-7,9-12,14-15H,4-5,8,13,16H2,(H2,24,26)(H,25,27);1-3,6-7,9-10,12-13H,4-5,8,11,14H2,(H2,22,23);4-7,9-10,21H,1-3,8H2,(H2,17,19)(H,18,20);5-6H,1-4H3,(H,11,12);1-4H,9H2;2-6H2,1H3;1-5H2;1H3
• InChIKey: IKLXYPICSZJXGW-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 350.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.39
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 167590837) is 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCCC#N.CI.N#CCCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCCOCc1ccccc1.

What is the InChIKey of 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is IKLXYPICSZJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C20H21BrN2O.C16H18N4O.C9H15BN2O2.C7H6BrNO.C7H13N.C6H10BrN.CH3I/c24-23-20(8-4-5-13-28-16-17-6-2-1-3-7-17)14-18-9-10-19(15-22(18)26-23)21-11-12-25-27-21;21-18-10-9-16-12-17(20(22)23-19(16)13-18)8-4-5-11-24-14-15-6-2-1-3-7-15;17-16-13(3-1-2-8-21)9-11-4-5-12(10-15(11)19-16)14-6-7-18-20-14;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;8-6-2-1-5(4-10)7(9)3-6;1-2-3-4-5-6-7-8;7-5-3-1-2-4-6-8;1-2/h1-3,6-7,9-12,14-15H,4-5,8,13,16H2,(H2,24,26)(H,25,27);1-3,6-7,9-10,12-13H,4-5,8,11,14H2,(H2,22,23);4-7,9-10,21H,1-3,8H2,(H2,17,19)(H,18,20);5-6H,1-4H3,(H,11,12);1-4H,9H2;2-6H2,1H3;1-5H2;1H3.

What are the key properties of 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1863.39 g/mol, XLogP of 20.94, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromobenzaldehyde;4-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]butan-1-ol;6-bromohexanenitrile;7-bromo-3-(4-phenylmethoxybutyl)quinolin-2-amine;heptanenitrile;iodomethane;3-(4-phenylmethoxybutyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 167590837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).