3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

C16H22BrN7O5S — CID 19560216

About 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 19560216) has the molecular formula C16H22BrN7O5S and a molecular weight of 504.37 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
• PubChem CID: 19560216
• Molecular Formula: C16H22BrN7O5S
• Molecular Weight: 504.37 g/mol
• Exact Mass: 503.06
• IUPAC Name: 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
• SMILES: CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3cc(Br)c([N+](=O)[O-])n3)CC2)c(C)n1
• InChI: InChI=1S/C16H22BrN7O5S/c1-3-21-11-14(12(2)18-21)30(28,29)23-8-6-20(7-9-23)15(25)4-5-22-10-13(17)16(19-22)24(26)27/h10-11H,3-9H2,1-2H3
• InChIKey: KUCDIDAXDONJPR-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 136.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?

The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 19560216) is 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3cc(Br)c([N+](=O)[O-])n3)CC2)c(C)n1.

What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?

The InChIKey is KUCDIDAXDONJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN7O5S/c1-3-21-11-14(12(2)18-21)30(28,29)23-8-6-20(7-9-23)15(25)4-5-22-10-13(17)16(19-22)24(26)27/h10-11H,3-9H2,1-2H3.

What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?

3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 504.37 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).