3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid

C44H51BCl4N8O6 — CID 159217082

About 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid

3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid (PubChem CID 159217082) has the molecular formula C44H51BCl4N8O6 and a molecular weight of 940.57 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid
• PubChem CID: 159217082
• Molecular Formula: C44H51BCl4N8O6
• Molecular Weight: 940.57 g/mol
• Exact Mass: 938.28
• IUPAC Name: 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid
• SMILES: Cn1ncc(Cl)c1-c1cc(N)ccc1OCCN1CCOCC1.Cn1ncc(Cl)c1-c1cc(Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H24Cl2N4O2.C16H21ClN4O2.C6H6BClO2/c1-27-22(20(24)15-25-27)19-14-18(26-17-4-2-16(23)3-5-17)6-7-21(19)30-13-10-28-8-11-29-12-9-28;1-20-16(14(17)11-19-20)13-10-12(18)2-3-15(13)23-9-6-21-4-7-22-8-5-21;8-6-3-1-5(2-4-6)7(9)10/h2-7,14-15,26H,8-13H2,1H3;2-3,10-11H,4-9,18H2,1H3;1-4,9-10H
• InChIKey: KRFDDGPELBMBMP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 157.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.57
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid?

The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid (CID 159217082) is 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid.

What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid?

The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid is Cn1ncc(Cl)c1-c1cc(N)ccc1OCCN1CCOCC1.Cn1ncc(Cl)c1-c1cc(Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid?

The InChIKey is KRFDDGPELBMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2.C16H21ClN4O2.C6H6BClO2/c1-27-22(20(24)15-25-27)19-14-18(26-17-4-2-16(23)3-5-17)6-7-21(19)30-13-10-28-8-11-29-12-9-28;1-20-16(14(17)11-19-20)13-10-12(18)2-3-15(13)23-9-6-21-4-7-22-8-5-21;8-6-3-1-5(2-4-6)7(9)10/h2-7,14-15,26H,8-13H2,1H3;2-3,10-11H,4-9,18H2,1H3;1-4,9-10H.

What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid?

3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid has a molecular weight of 940.57 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid is sourced from PubChem (CID 159217082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).