3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C26H31BrN4O2 — CID 1052200

About 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 1052200) 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-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 1052200
• Molecular Formula: C26H31BrN4O2
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)cc1
• InChI: InChI=1S/C26H31BrN4O2/c1-17(2)30(25(33)19-8-7-9-20(27)14-19)16-24(32)28-23-15-22(26(4,5)6)29-31(23)21-12-10-18(3)11-13-21/h7-15,17H,16H2,1-6H3,(H,28,32)
• InChIKey: XIGOJDDIEUVESN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 1052200) is 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)cc1.

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

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

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

3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 511.46 g/mol, XLogP of 5.73, 6 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-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1052200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).