2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

C32H37N5O2 — CID 4652122

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

2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 4652122) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• PubChem CID: 4652122
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C32H37N5O2/c1-22-12-16-27(17-13-22)37-29(19-28(35-37)32(4,5)6)34-30(38)21-36(20-25-10-8-7-9-11-25)31(39)33-26-15-14-23(2)24(3)18-26/h7-19H,20-21H2,1-6H3,(H,33,39)(H,34,38)
• InChIKey: OGYDGDMBDDEPQM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (CID 4652122) is 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1.

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

The InChIKey is OGYDGDMBDDEPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-22-12-16-27(17-13-22)37-29(19-28(35-37)32(4,5)6)34-30(38)21-36(20-25-10-8-7-9-11-25)31(39)33-26-15-14-23(2)24(3)18-26/h7-19H,20-21H2,1-6H3,(H,33,39)(H,34,38).

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

2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 523.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4652122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).