1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

C17H25N7O6S — CID 19536122

About 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536122) has the molecular formula C17H25N7O6S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 19536122
• Molecular Formula: C17H25N7O6S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.16
• IUPAC Name: 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
• SMILES: CCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc([N+](=O)[O-])c(OC)n3)CC2)c(C)n1
• InChI: InChI=1S/C17H25N7O6S/c1-5-21-11-15(12(2)18-21)31(28,29)22-8-6-20(7-9-22)17(25)13(3)23-10-14(24(26)27)16(19-23)30-4/h10-11,13H,5-9H2,1-4H3
• InChIKey: WQEAQJHJWYQRAU-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 145.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (CID 19536122) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc([N+](=O)[O-])c(OC)n3)CC2)c(C)n1.

What is the InChIKey of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The InChIKey is WQEAQJHJWYQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O6S/c1-5-21-11-15(12(2)18-21)31(28,29)22-8-6-20(7-9-22)17(25)13(3)23-10-14(24(26)27)16(19-23)30-4/h10-11,13H,5-9H2,1-4H3.

What are the key properties of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 455.50 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).