4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

C26H31BrN4O3 — CID 42733345

About 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 42733345) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 42733345
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H31BrN4O3/c1-6-15-30(25(33)18-7-9-19(27)10-8-18)17-24(32)28-23-16-22(26(2,3)4)29-31(23)20-11-13-21(34-5)14-12-20/h7-14,16H,6,15,17H2,1-5H3,(H,28,32)
• InChIKey: MIFOVBGPJJWEEY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (CID 42733345) is 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

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

The canonical SMILES for 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Br)cc1.

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

The InChIKey is MIFOVBGPJJWEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-6-15-30(25(33)18-7-9-19(27)10-8-18)17-24(32)28-23-16-22(26(2,3)4)29-31(23)20-11-13-21(34-5)14-12-20/h7-14,16H,6,15,17H2,1-5H3,(H,28,32).

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

4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 527.46 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 42733345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).