N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide

C28H35Cl2N5O2 — CID 3872854

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide (PubChem CID 3872854) has the molecular formula C28H35Cl2N5O2 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
• PubChem CID: 3872854
• Molecular Formula: C28H35Cl2N5O2
• Molecular Weight: 544.53 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C28H35Cl2N5O2/c1-6-7-8-14-34(27(37)31-20-11-9-10-19(2)15-20)18-26(36)32-25-17-24(28(3,4)5)33-35(25)21-12-13-22(29)23(30)16-21/h9-13,15-17H,6-8,14,18H2,1-5H3,(H,31,37)(H,32,36)
• InChIKey: FVQDBYPWTAMSOX-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide (CID 3872854) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C)c1.

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

The InChIKey is FVQDBYPWTAMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O2/c1-6-7-8-14-34(27(37)31-20-11-9-10-19(2)15-20)18-26(36)32-25-17-24(28(3,4)5)33-35(25)21-12-13-22(29)23(30)16-21/h9-13,15-17H,6-8,14,18H2,1-5H3,(H,31,37)(H,32,36).

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide has a molecular weight of 544.53 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide is sourced from PubChem (CID 3872854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).