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

C26H31BrN4O2 — CID 42733402

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

3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 42733402) has the molecular formula C26H31BrN4O2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 42733402
• Molecular Formula: C26H31BrN4O2
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C26H31BrN4O2/c1-6-14-30(25(33)19-11-9-12-20(27)15-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-13-8-7-10-18(21)2/h7-13,15-16H,6,14,17H2,1-5H3,(H,28,32)
• InChIKey: YTTLOSPSFCXPPL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (CID 42733402) is 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

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

The canonical SMILES for 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1cccc(Br)c1.

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

The InChIKey is YTTLOSPSFCXPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O2/c1-6-14-30(25(33)19-11-9-12-20(27)15-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-13-8-7-10-18(21)2/h7-13,15-16H,6,14,17H2,1-5H3,(H,28,32).

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

3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 511.46 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 42733402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).