2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

C26H29Cl4N5O2 — CID 4541018

About 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 4541018) has the molecular formula C26H29Cl4N5O2 and a molecular weight of 585.36 g/mol. Its IUPAC name is 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• PubChem CID: 4541018
• Molecular Formula: C26H29Cl4N5O2
• Molecular Weight: 585.36 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H29Cl4N5O2/c1-5-6-12-34(25(37)32-24-18(28)8-7-9-19(24)29)15-23(36)31-22-14-21(26(2,3)4)33-35(22)16-10-11-17(27)20(30)13-16/h7-11,13-14H,5-6,12,15H2,1-4H3,(H,31,36)(H,32,37)
• InChIKey: KDTNHSGFMXKLSC-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 4541018) is 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

The InChIKey is KDTNHSGFMXKLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl4N5O2/c1-5-6-12-34(25(37)32-24-18(28)8-7-9-19(24)29)15-23(36)31-22-14-21(26(2,3)4)33-35(22)16-10-11-17(27)20(30)13-16/h7-11,13-14H,5-6,12,15H2,1-4H3,(H,31,36)(H,32,37).

What are the key properties of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?

2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 585.36 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4541018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).