N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C29H26Cl4N4O3 — CID 154648361

About N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 154648361) has the molecular formula C29H26Cl4N4O3 and a molecular weight of 620.36 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 154648361
• Molecular Formula: C29H26Cl4N4O3
• Molecular Weight: 620.36 g/mol
• Exact Mass: 618.08
• IUPAC Name: N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H26Cl4N4O3/c1-17-25(27(38)34-14-15-35-28(39)29(2,3)40-22-11-8-20(31)9-12-22)36-37(24-13-10-21(32)16-23(24)33)26(17)18-4-6-19(30)7-5-18/h4-13,16H,14-15H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: KCJONGBXEMKGQW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.36
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 154648361) is N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is KCJONGBXEMKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl4N4O3/c1-17-25(27(38)34-14-15-35-28(39)29(2,3)40-22-11-8-20(31)9-12-22)36-37(24-13-10-21(32)16-23(24)33)26(17)18-4-6-19(30)7-5-18/h4-13,16H,14-15H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 620.36 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).