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

C16H23N7O5S — CID 19536170

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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536170) 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]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 19536170
• 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]-2-(4-nitropyrazol-1-yl)propan-1-one
• SMILES: CCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc([N+](=O)[O-])cn3)CC2)c(C)n1
• InChI: InChI=1S/C16H23N7O5S/c1-4-20-11-15(12(2)18-20)29(27,28)21-7-5-19(6-8-21)16(24)13(3)22-10-14(9-17-22)23(25)26/h9-11,13H,4-8H2,1-3H3
• InChIKey: FRYXCQRYJNRMRJ-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 136.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	0.41
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]-2-(4-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 19536170) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(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-(4-nitropyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc([N+](=O)[O-])cn3)CC2)c(C)n1.

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

The InChIKey is FRYXCQRYJNRMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O5S/c1-4-20-11-15(12(2)18-20)29(27,28)21-7-5-19(6-8-21)16(24)13(3)22-10-14(9-17-22)23(25)26/h9-11,13H,4-8H2,1-3H3.

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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 425.47 g/mol, XLogP of 0.41, 6 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]-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).