2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C93H118BBr3ClN15O6 — CID 158122700

About 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 158122700) has the molecular formula C93H118BBr3ClN15O6 and a molecular weight of 1828.04 g/mol. Its IUPAC name is 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• PubChem CID: 158122700
• Molecular Formula: C93H118BBr3ClN15O6
• Molecular Weight: 1828.04 g/mol
• Exact Mass: 1823.67
• IUPAC Name: 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• SMILES: CC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCCCC#N.Cl.N#CCCCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCCCOCc1ccccc1
• InChI: InChI=1S/C24H26N4O.C21H23BrN2O.C17H20N4O.C9H15BN2O2.C8H15N.C7H6BrNO.C7H12BrN.ClH/c25-24-21(9-5-2-6-14-29-17-18-7-3-1-4-8-18)15-19-10-11-20(16-23(19)27-24)22-12-13-26-28-22;22-19-11-10-17-13-18(21(23)24-20(17)14-19)9-5-2-6-12-25-15-16-7-3-1-4-8-16;18-17-14(4-2-1-3-9-22)10-12-5-6-13(11-16(12)20-17)15-7-8-19-21-15;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-3-4-5-6-7-8-9;8-6-2-1-5(4-10)7(9)3-6;8-6-4-2-1-3-5-7-9;/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14,17H2,(H2,25,27)(H,26,28);1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15H2,(H2,23,24);5-8,10-11,22H,1-4,9H2,(H2,18,20)(H,19,21);5-6H,1-4H3,(H,11,12);2-7H2,1H3;1-4H,9H2;1-6H2;1H
• InChIKey: USJOYTBEISCSOU-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 350.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.04
LogP ≤ 5	22.26
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;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The IUPAC name of 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 158122700) is 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

What is the SMILES notation for 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The canonical SMILES for 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is CC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCCCC#N.Cl.N#CCCCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCCCOCc1ccccc1.

What is the InChIKey of 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The InChIKey is USJOYTBEISCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.C21H23BrN2O.C17H20N4O.C9H15BN2O2.C8H15N.C7H6BrNO.C7H12BrN.ClH/c25-24-21(9-5-2-6-14-29-17-18-7-3-1-4-8-18)15-19-10-11-20(16-23(19)27-24)22-12-13-26-28-22;22-19-11-10-17-13-18(21(23)24-20(17)14-19)9-5-2-6-12-25-15-16-7-3-1-4-8-16;18-17-14(4-2-1-3-9-22)10-12-5-6-13(11-16(12)20-17)15-7-8-19-21-15;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-3-4-5-6-7-8-9;8-6-2-1-5(4-10)7(9)3-6;8-6-4-2-1-3-5-7-9;/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14,17H2,(H2,25,27)(H,26,28);1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15H2,(H2,23,24);5-8,10-11,22H,1-4,9H2,(H2,18,20)(H,19,21);5-6H,1-4H3,(H,11,12);2-7H2,1H3;1-4H,9H2;1-6H2;1H.

What are the key properties of 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 1828.04 g/mol, XLogP of 22.26, 35 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromobenzaldehyde;5-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]pentan-1-ol;7-bromoheptanenitrile;7-bromo-3-(5-phenylmethoxypentyl)quinolin-2-amine;octanenitrile;3-(5-phenylmethoxypentyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 158122700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).