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

C24H35Cl2N5O2 — CID 42732714

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

2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 42732714) has the molecular formula C24H35Cl2N5O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• PubChem CID: 42732714
• Molecular Formula: C24H35Cl2N5O2
• Molecular Weight: 496.48 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• SMILES: CCCCNC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H35Cl2N5O2/c1-6-8-12-27-23(33)30(13-9-7-2)16-22(32)28-21-15-20(24(3,4)5)29-31(21)17-10-11-18(25)19(26)14-17/h10-11,14-15H,6-9,12-13,16H2,1-5H3,(H,27,33)(H,28,32)
• InChIKey: XUHFZOLSXOBZGD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	6.03
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 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 42732714) is 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is CCCCNC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is XUHFZOLSXOBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2N5O2/c1-6-8-12-27-23(33)30(13-9-7-2)16-22(32)28-21-15-20(24(3,4)5)29-31(21)17-10-11-18(25)19(26)14-17/h10-11,14-15H,6-9,12-13,16H2,1-5H3,(H,27,33)(H,28,32).

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

2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 496.48 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 42732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).