4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C21H24BrN5O4 — CID 167786688

About 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 167786688) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 167786688
• Molecular Formula: C21H24BrN5O4
• Molecular Weight: 490.36 g/mol
• Exact Mass: 489.10
• IUPAC Name: 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• SMILES: CC(C)c1[nH]nc(C(=O)Nc2ccc3oc(=O)n(CC(=O)N4CCCCC4)c3c2)c1Br
• InChI: InChI=1S/C21H24BrN5O4/c1-12(2)18-17(22)19(25-24-18)20(29)23-13-6-7-15-14(10-13)27(21(30)31-15)11-16(28)26-8-4-3-5-9-26/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: ZWDJVFGERXHXRX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 113.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 167786688) is 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc3oc(=O)n(CC(=O)N4CCCCC4)c3c2)c1Br.

What is the InChIKey of 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The InChIKey is ZWDJVFGERXHXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-12(2)18-17(22)19(25-24-18)20(29)23-13-6-7-15-14(10-13)27(21(30)31-15)11-16(28)26-8-4-3-5-9-26/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,29)(H,24,25).

What are the key properties of 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 490.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 167786688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).