2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C84H100BBr3IN15O6 — CID 167633824

IUPAC2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCC#N.CI.N#CCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCOCc1ccccc1
InChIInChI=1S/C22H22N4O.C19H19BrN2O.C15H16N4O.C9H15BN2O2.C7H6BrNO.C6H11N.C5H8BrN.CH3I/c23-22-19(7-4-12-27-15-16-5-2-1-3-6-16)13-17-8-9-18(14-21(17)25-22)20-10-11-24-26-20;20-17-9-8-15-11-16(19(21)22-18(15)12-17)7-4-10-23-13-14-5-2-1-3-6-14;16-15-12(2-1-7-20)8-10-3-4-11(9-14(10)18-15)13-5-6-17-19-13;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;6-4-2-1-3-5-7;1-2/h1-3,5-6,8-11,13-14H,4,7,12,15H2,(H2,23,25)(H,24,26);1-3,5-6,8-9,11-12H,4,7,10,13H2,(H2,21,22);3-6,8-9,20H,1-2,7H2,(H2,16,18)(H,17,19);5-6H,1-4H3,(H,11,12);1-4H,9H2;2-5H2,1H3;1-4H2;1H3
InChIKeyOELZBPDBOYHSBB-UHFFFAOYSA-N
MW1793.25 g/mol
LogP18.99
Rot. Bonds25

About 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167633824) has the molecular formula C84H100BBr3IN15O6 and a molecular weight of 1793.25 g/mol. Its IUPAC name is 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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 Name2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID167633824
Molecular FormulaC84H100BBr3IN15O6
Molecular Weight1793.25 g/mol
Exact Mass1789.47
IUPAC Name2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.CCCCCC#N.CI.N#CCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCOCc1ccccc1
InChIInChI=1S/C22H22N4O.C19H19BrN2O.C15H16N4O.C9H15BN2O2.C7H6BrNO.C6H11N.C5H8BrN.CH3I/c23-22-19(7-4-12-27-15-16-5-2-1-3-6-16)13-17-8-9-18(14-21(17)25-22)20-10-11-24-26-20;20-17-9-8-15-11-16(19(21)22-18(15)12-17)7-4-10-23-13-14-5-2-1-3-6-14;16-15-12(2-1-7-20)8-10-3-4-11(9-14(10)18-15)13-5-6-17-19-13;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;6-4-2-1-3-5-7;1-2/h1-3,5-6,8-11,13-14H,4,7,12,15H2,(H2,23,25)(H,24,26);1-3,5-6,8-9,11-12H,4,7,10,13H2,(H2,21,22);3-6,8-9,20H,1-2,7H2,(H2,16,18)(H,17,19);5-6H,1-4H3,(H,11,12);1-4H,9H2;2-5H2,1H3;1-4H2;1H3
InChIKeyOELZBPDBOYHSBB-UHFFFAOYSA-N
XLogP18.99
TPSA350.59 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001793.25
LogP ≤ 518.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

2-amino-4-bromobenzaldehyde;2-amino-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde;butanenitrile;3-(methoxymethyl)-7-(2H-pyrrol-3-yl)quinolin-2-amine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157676680
2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 157718106
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;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;hydrochloride
CID 157757116
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
4-bromo-7-(1H-pyrazol-5-yl)quinoline;7-bromo-1H-quinolin-4-one;carbanide;ethynoxymethylbenzene;1-hydroxy-4-(3-phenylmethoxypropyl)-7-pyrazol-3-ylidenequinoline;methanol;palladium;4-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinoline;4-(3-phenylmethoxyprop-1-ynyl)-7-(1H-pyrazol-5-yl)quinoline;7-(1H-pyrazol-5-yl)-1H-quinolin-4-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161642200
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
3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]propan-1-ol;4-bromo-7-(1H-pyrazol-5-yl)quinoline;7-bromo-1H-quinolin-4-one;1-hydroxy-4-(3-phenylmethoxypropyl)-7-pyrazol-3-ylidenequinoline;4-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;4-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinoline;4-(3-phenylmethoxyprop-1-ynyl)-7-(1H-pyrazol-5-yl)quinoline;prop-2-ynoxymethylbenzene;7-(1H-pyrazol-5-yl)-1H-quinolin-4-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 167619324
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;iodomethane;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
CID 167702504

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)quinolin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 167633824) is 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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.CCCCCC#N.CI.N#CCCCCBr.Nc1cc(Br)ccc1C=O.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCO.Nc1nc2cc(-c3ccn[nH]3)ccc2cc1CCCOCc1ccccc1.Nc1nc2cc(Br)ccc2cc1CCCOCc1ccccc1.
What is the InChIKey of 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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 OELZBPDBOYHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.C19H19BrN2O.C15H16N4O.C9H15BN2O2.C7H6BrNO.C6H11N.C5H8BrN.CH3I/c23-22-19(7-4-12-27-15-16-5-2-1-3-6-16)13-17-8-9-18(14-21(17)25-22)20-10-11-24-26-20;20-17-9-8-15-11-16(19(21)22-18(15)12-17)7-4-10-23-13-14-5-2-1-3-6-14;16-15-12(2-1-7-20)8-10-3-4-11(9-14(10)18-15)13-5-6-17-19-13;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;6-4-2-1-3-5-7;1-2/h1-3,5-6,8-11,13-14H,4,7,12,15H2,(H2,23,25)(H,24,26);1-3,5-6,8-9,11-12H,4,7,10,13H2,(H2,21,22);3-6,8-9,20H,1-2,7H2,(H2,16,18)(H,17,19);5-6H,1-4H3,(H,11,12);1-4H,9H2;2-5H2,1H3;1-4H2;1H3.
What are the key properties of 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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 1793.25 g/mol, XLogP of 18.99, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromobenzaldehyde;3-[2-amino-7-(1H-pyrazol-5-yl)quinolin-3-yl]propan-1-ol;5-bromopentanenitrile;7-bromo-3-(3-phenylmethoxypropyl)quinolin-2-amine;hexanenitrile;iodomethane;3-(3-phenylmethoxypropyl)-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 167633824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).