2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

C30H31Cl2N5O2 — CID 4012639

About 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 4012639) has the molecular formula C30H31Cl2N5O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• PubChem CID: 4012639
• Molecular Formula: C30H31Cl2N5O2
• Molecular Weight: 564.52 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)NCc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C30H31Cl2N5O2/c1-30(2,3)26-17-27(37(35-26)23-14-15-24(31)25(32)16-23)34-28(38)20-36(19-22-12-8-5-9-13-22)29(39)33-18-21-10-6-4-7-11-21/h4-17H,18-20H2,1-3H3,(H,33,39)(H,34,38)
• InChIKey: KZZIPZFUQAEPJF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 4012639) is 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)NCc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The InChIKey is KZZIPZFUQAEPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2/c1-30(2,3)26-17-27(37(35-26)23-14-15-24(31)25(32)16-23)34-28(38)20-36(19-22-12-8-5-9-13-22)29(39)33-18-21-10-6-4-7-11-21/h4-17H,18-20H2,1-3H3,(H,33,39)(H,34,38).

What are the key properties of 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 564.52 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4012639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).