N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C26H30Cl3N5O3 — CID 5107845

About N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 5107845) has the molecular formula C26H30Cl3N5O3 and a molecular weight of 566.92 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• PubChem CID: 5107845
• Molecular Formula: C26H30Cl3N5O3
• Molecular Weight: 566.92 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H30Cl3N5O3/c1-26(2,3)21-15-22(34(32-21)20-12-6-5-9-17(20)27)31-23(35)16-33(13-8-14-37-4)25(36)30-19-11-7-10-18(28)24(19)29/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: LUBWZWGOQHLHRV-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.92
LogP ≤ 5	6.64
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-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 5107845) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The InChIKey is LUBWZWGOQHLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl3N5O3/c1-26(2,3)21-15-22(34(32-21)20-12-6-5-9-17(20)27)31-23(35)16-33(13-8-14-37-4)25(36)30-19-11-7-10-18(28)24(19)29/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 566.92 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 5107845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).