2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C27H33BrN4O3 — CID 42735625

About 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42735625) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 42735625
• Molecular Formula: C27H33BrN4O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccccc1Br
• InChI: InChI=1S/C27H33BrN4O3/c1-19-11-6-9-14-22(19)32-24(17-23(30-32)27(2,3)4)29-25(33)18-31(15-10-16-35-5)26(34)20-12-7-8-13-21(20)28/h6-9,11-14,17H,10,15-16,18H2,1-5H3,(H,29,33)
• InChIKey: SDNPQYWPTRLTHC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 42735625) is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccccc1Br.

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

The InChIKey is SDNPQYWPTRLTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-19-11-6-9-14-22(19)32-24(17-23(30-32)27(2,3)4)29-25(33)18-31(15-10-16-35-5)26(34)20-12-7-8-13-21(20)28/h6-9,11-14,17H,10,15-16,18H2,1-5H3,(H,29,33).

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

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 541.49 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42735625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).