6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C53H58BBrN13O5+ — CID 158912267

About 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158912267) has the molecular formula C53H58BBrN13O5+ and a molecular weight of 1047.85 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 158912267
• Molecular Formula: C53H58BBrN13O5+
• Molecular Weight: 1047.85 g/mol
• Exact Mass: 1046.40
• IUPAC Name: 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: C[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CCN1C(=O)OC(C)(C)C.Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.Nc1cc2cc(Br)ccc2cn1.[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C
• InChI: InChI=1S/C23H27N5O3.C12H10N4.C9H14BN2O2.C9H7BrN2/c1-14-19(7-8-28(14)22(30)31-23(2,3)4)21(29)27-20-10-17-9-15(18-12-25-26-13-18)5-6-16(17)11-24-20;13-12-4-10-3-8(11-6-15-16-7-11)1-2-9(10)5-14-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h5-6,9-14,19H,7-8H2,1-4H3,(H,25,26)(H,24,27,29);1-7H,(H2,13,14)(H,15,16);5-6H,1H2,2-4H3,(H,11,12);1-5H,(H2,11,12)/q;;+1;/t14-,19-;;;/m0.../s1
• InChIKey: JGUKFSAAAHXGMA-XOTUBTMASA-N
• XLogP: 9.52
• TPSA: 253.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.85
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158912267) is 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CCN1C(=O)OC(C)(C)C.Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.Nc1cc2cc(Br)ccc2cn1.[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C.

What is the InChIKey of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is JGUKFSAAAHXGMA-XOTUBTMASA-N. The full InChI is InChI=1S/C23H27N5O3.C12H10N4.C9H14BN2O2.C9H7BrN2/c1-14-19(7-8-28(14)22(30)31-23(2,3)4)21(29)27-20-10-17-9-15(18-12-25-26-13-18)5-6-16(17)11-24-20;13-12-4-10-3-8(11-6-15-16-7-11)1-2-9(10)5-14-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h5-6,9-14,19H,7-8H2,1-4H3,(H,25,26)(H,24,27,29);1-7H,(H2,13,14)(H,15,16);5-6H,1H2,2-4H3,(H,11,12);1-5H,(H2,11,12)/q;;+1;/t14-,19-;;;/m0.../s1.

What are the key properties of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1047.85 g/mol, XLogP of 9.52, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158912267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).