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

C15H21N7O6S — CID 19536119

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

2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 19536119) has the molecular formula C15H21N7O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
• PubChem CID: 19536119
• Molecular Formula: C15H21N7O6S
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.13
• IUPAC Name: 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
• SMILES: COc1nn(C(C)C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C15H21N7O6S/c1-11(21-10-13(22(24)25)14(17-21)28-3)15(23)19-4-6-20(7-5-19)29(26,27)12-8-16-18(2)9-12/h8-11H,4-7H2,1-3H3
• InChIKey: BFGYDUDEGFRREL-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 145.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	-0.37
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 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?

The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 19536119) is 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

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

The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is COc1nn(C(C)C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1[N+](=O)[O-].

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

The InChIKey is BFGYDUDEGFRREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O6S/c1-11(21-10-13(22(24)25)14(17-21)28-3)15(23)19-4-6-20(7-5-19)29(26,27)12-8-16-18(2)9-12/h8-11H,4-7H2,1-3H3.

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

2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 427.44 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).