4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C26H30BrClN4O2 — CID 4652701

About 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4652701) has the molecular formula C26H30BrClN4O2 and a molecular weight of 545.91 g/mol. Its IUPAC name is 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4652701
• Molecular Formula: C26H30BrClN4O2
• Molecular Weight: 545.91 g/mol
• Exact Mass: 544.12
• IUPAC Name: 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H30BrClN4O2/c1-17(2)15-31(25(34)18-10-12-19(27)13-11-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)21-9-7-6-8-20(21)28/h6-14,17H,15-16H2,1-5H3,(H,29,33)
• InChIKey: MJSYEGAOYPYUGZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4652701) is 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is MJSYEGAOYPYUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN4O2/c1-17(2)15-31(25(34)18-10-12-19(27)13-11-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)21-9-7-6-8-20(21)28/h6-14,17H,15-16H2,1-5H3,(H,29,33).

What are the key properties of 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 545.91 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4652701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).