dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate

C86H85BBr3K2N17O12S2 — CID 158955490

About dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate

dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate (PubChem CID 158955490) has the molecular formula C86H85BBr3K2N17O12S2 and a molecular weight of 1941.59 g/mol. Its IUPAC name is dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate
• PubChem CID: 158955490
• Molecular Formula: C86H85BBr3K2N17O12S2
• Molecular Weight: 1941.59 g/mol
• Exact Mass: 1937.29
• IUPAC Name: dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate
• SMILES: Brc1cn[nH]c1.CN(C)[C@H]1CCc2nc(N)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(Cn2cc(Br)cn2)c1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)O)c3)c2)cc1.N#Cc1ccc(B(O)O)cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H26N6OS.C18H13N3O2.C12H11BrN2O2.C9H9BrO2.C9H15N3S.C7H6BNO2.C3H3BrN2.CH2O3.2K.H/c1-32(2)23-10-11-24-25(13-23)35-27(30-24)31-26(34)21-5-3-4-19(12-21)16-33-17-22(15-29-33)20-8-6-18(14-28)7-9-20;19-9-13-4-6-15(7-5-13)17-10-20-21(12-17)11-14-2-1-3-16(8-14)18(22)23;1-17-12(16)10-4-2-3-9(5-10)7-15-8-11(13)6-14-15;1-12-9(11)8-4-2-3-7(5-8)6-10;1-12(2)6-3-4-7-8(5-6)13-9(10)11-7;9-5-6-1-3-7(4-2-6)8(10)11;4-3-1-5-6-2-3;2-1-4-3;;;/h3-9,12,15,17,23H,10-11,13,16H2,1-2H3,(H,30,31,34);1-8,10,12H,11H2,(H,22,23);2-6,8H,7H2,1H3;2-5H,6H2,1H3;6H,3-5H2,1-2H3,(H2,10,11);1-4,10-11H;1-2H,(H,5,6);1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t23-;;;;6-;;;;;;/m0...0....../s1
• InChIKey: FYINHBBEIAKORA-NEHKIDOMSA-M
• XLogP: 6.72
• TPSA: 420.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate?

The IUPAC name of dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate (CID 158955490) is dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate.

What is the SMILES notation for dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate?

The canonical SMILES for dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate is Brc1cn[nH]c1.CN(C)[C@H]1CCc2nc(N)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(Cn2cc(Br)cn2)c1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)O)c3)c2)cc1.N#Cc1ccc(B(O)O)cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate?

The InChIKey is FYINHBBEIAKORA-NEHKIDOMSA-M. The full InChI is InChI=1S/C27H26N6OS.C18H13N3O2.C12H11BrN2O2.C9H9BrO2.C9H15N3S.C7H6BNO2.C3H3BrN2.CH2O3.2K.H/c1-32(2)23-10-11-24-25(13-23)35-27(30-24)31-26(34)21-5-3-4-19(12-21)16-33-17-22(15-29-33)20-8-6-18(14-28)7-9-20;19-9-13-4-6-15(7-5-13)17-10-20-21(12-17)11-14-2-1-3-16(8-14)18(22)23;1-17-12(16)10-4-2-3-9(5-10)7-15-8-11(13)6-14-15;1-12-9(11)8-4-2-3-7(5-8)6-10;1-12(2)6-3-4-7-8(5-6)13-9(10)11-7;9-5-6-1-3-7(4-2-6)8(10)11;4-3-1-5-6-2-3;2-1-4-3;;;/h3-9,12,15,17,23H,10-11,13,16H2,1-2H3,(H,30,31,34);1-8,10,12H,11H2,(H,22,23);2-6,8H,7H2,1H3;2-5H,6H2,1H3;6H,3-5H2,1-2H3,(H2,10,11);1-4,10-11H;1-2H,(H,5,6);1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t23-;;;;6-;;;;;;/m0...0....../s1.

What are the key properties of dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate?

dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate has a molecular weight of 1941.59 g/mol, XLogP of 6.72, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-bromo-1H-pyrazole;(4-cyanophenyl)boronic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;(6S)-6-N,6-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydride;methyl 3-(bromomethyl)benzoate;methyl 3-[(4-bromopyrazol-1-yl)methyl]benzoate;oxido formate is sourced from PubChem (CID 158955490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).