1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

C16H23N7O6S — CID 19536121

About 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536121) has the molecular formula C16H23N7O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 19536121
• Molecular Formula: C16H23N7O6S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.14
• IUPAC Name: 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
• SMILES: COc1nn(C(C)C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H23N7O6S/c1-11-14(9-17-19(11)3)30(27,28)21-7-5-20(6-8-21)16(24)12(2)22-10-13(23(25)26)15(18-22)29-4/h9-10,12H,5-8H2,1-4H3
• InChIKey: YKIUXMLOCPKIMT-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 145.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	-0.06
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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (CID 19536121) is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is COc1nn(C(C)C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)cc1[N+](=O)[O-].

What is the InChIKey of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

The InChIKey is YKIUXMLOCPKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O6S/c1-11-14(9-17-19(11)3)30(27,28)21-7-5-20(6-8-21)16(24)12(2)22-10-13(23(25)26)15(18-22)29-4/h9-10,12H,5-8H2,1-4H3.

What are the key properties of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 441.47 g/mol, XLogP of -0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).