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

C16H23N7O5S — CID 19560144

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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one (PubChem CID 19560144) has the molecular formula C16H23N7O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 19560144
• Molecular Formula: C16H23N7O5S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.15
• IUPAC Name: 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
• SMILES: CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3ccc([N+](=O)[O-])n3)CC2)c(C)n1
• InChI: InChI=1S/C16H23N7O5S/c1-3-20-12-14(13(2)17-20)29(27,28)22-10-8-19(9-11-22)16(24)5-7-21-6-4-15(18-21)23(25)26/h4,6,12H,3,5,7-11H2,1-2H3
• InChIKey: CEOVZKDFXOOELQ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 136.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	0.24
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 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one (CID 19560144) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one.

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

The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3ccc([N+](=O)[O-])n3)CC2)c(C)n1.

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

The InChIKey is CEOVZKDFXOOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O5S/c1-3-20-12-14(13(2)17-20)29(27,28)22-10-8-19(9-11-22)16(24)5-7-21-6-4-15(18-21)23(25)26/h4,6,12H,3,5,7-11H2,1-2H3.

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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 425.47 g/mol, XLogP of 0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19560144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).