sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide

C134H136BBrN21NaO21 — CID 158277498

About sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide

sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide (PubChem CID 158277498) has the molecular formula C134H136BBrN21NaO21 and a molecular weight of 2490.39 g/mol. Its IUPAC name is sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide
• PubChem CID: 158277498
• Molecular Formula: C134H136BBrN21NaO21
• Molecular Weight: 2490.39 g/mol
• Exact Mass: 2487.94
• IUPAC Name: sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide
• SMILES: CC(=O)c1cccc(B(O)O)c1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(-c3ccc4c(n3)CCCC4)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(-c3ccc4cccnc4n3)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(C(C)=O)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(Br)n1.COc1ccc(C(CC(=O)O)n2ccc(-c3cccc(-c4ccc5c(n4)CCCC5)c3)n2)cn1.Nc1ncccc1C=O.[Na+].[OH-]
• InChI: InChI=1S/C29H30N4O3.C28H25N5O3.C27H26N4O3.C22H23N3O4.C14H16BrN3O3.C8H9BO3.C6H6N2O.Na.H2O/c1-3-36-29(34)18-27(23-12-14-28(35-2)30-19-23)33-16-15-26(32-33)22-9-6-8-21(17-22)25-13-11-20-7-4-5-10-24(20)31-25;1-3-36-27(34)17-25(22-10-12-26(35-2)30-18-22)33-15-13-24(32-33)21-7-4-6-20(16-21)23-11-9-19-8-5-14-29-28(19)31-23;1-34-26-12-10-21(17-28-26)25(16-27(32)33)31-14-13-24(30-31)20-7-4-6-19(15-20)23-11-9-18-5-2-3-8-22(18)29-23;1-4-29-22(27)13-20(18-8-9-21(28-3)23-14-18)25-11-10-19(24-25)17-7-5-6-16(12-17)15(2)26;1-3-21-14(19)8-11(18-7-6-12(15)17-18)10-4-5-13(20-2)16-9-10;1-6(10)7-3-2-4-8(5-7)9(11)12;7-6-5(4-9)2-1-3-8-6;;/h6,8-9,11-17,19,27H,3-5,7,10,18H2,1-2H3;4-16,18,25H,3,17H2,1-2H3;4,6-7,9-15,17,25H,2-3,5,8,16H2,1H3,(H,32,33);5-12,14,20H,4,13H2,1-3H3;4-7,9,11H,3,8H2,1-2H3;2-5,11-12H,1H3;1-4H,(H2,7,8);;1H2/q;;;;;;;+1;/p-1
• InChIKey: GJUDYGBQPKQWNH-UHFFFAOYSA-M
• XLogP: 18.67
• TPSA: 554.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.39
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide?

The IUPAC name of sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide (CID 158277498) is sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide.

What is the SMILES notation for sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide?

The canonical SMILES for sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide is CC(=O)c1cccc(B(O)O)c1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(-c3ccc4c(n3)CCCC4)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(-c3ccc4cccnc4n3)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(-c2cccc(C(C)=O)c2)n1.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(Br)n1.COc1ccc(C(CC(=O)O)n2ccc(-c3cccc(-c4ccc5c(n4)CCCC5)c3)n2)cn1.Nc1ncccc1C=O.[Na+].[OH-].

What is the InChIKey of sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide?

The InChIKey is GJUDYGBQPKQWNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4O3.C28H25N5O3.C27H26N4O3.C22H23N3O4.C14H16BrN3O3.C8H9BO3.C6H6N2O.Na.H2O/c1-3-36-29(34)18-27(23-12-14-28(35-2)30-19-23)33-16-15-26(32-33)22-9-6-8-21(17-22)25-13-11-20-7-4-5-10-24(20)31-25;1-3-36-27(34)17-25(22-10-12-26(35-2)30-18-22)33-15-13-24(32-33)21-7-4-6-20(16-21)23-11-9-19-8-5-14-29-28(19)31-23;1-34-26-12-10-21(17-28-26)25(16-27(32)33)31-14-13-24(30-31)20-7-4-6-19(15-20)23-11-9-18-5-2-3-8-22(18)29-23;1-4-29-22(27)13-20(18-8-9-21(28-3)23-14-18)25-11-10-19(24-25)17-7-5-6-16(12-17)15(2)26;1-3-21-14(19)8-11(18-7-6-12(15)17-18)10-4-5-13(20-2)16-9-10;1-6(10)7-3-2-4-8(5-7)9(11)12;7-6-5(4-9)2-1-3-8-6;;/h6,8-9,11-17,19,27H,3-5,7,10,18H2,1-2H3;4-16,18,25H,3,17H2,1-2H3;4,6-7,9-15,17,25H,2-3,5,8,16H2,1H3,(H,32,33);5-12,14,20H,4,13H2,1-3H3;4-7,9,11H,3,8H2,1-2H3;2-5,11-12H,1H3;1-4H,(H2,7,8);;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide?

sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide has a molecular weight of 2490.39 g/mol, XLogP of 18.67, 40 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3-acetylphenyl)boronic acid;2-aminopyridine-3-carbaldehyde;ethyl 3-[3-(3-acetylphenyl)pyrazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)phenyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoate;3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)phenyl]pyrazol-1-yl]propanoic acid;hydroxide is sourced from PubChem (CID 158277498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).