1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine

C₁₂H₂₁N₅O₄S — CID 120778970

About 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine

1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine (PubChem CID 120778970) has the molecular formula C₁₂H₂₁N₅O₄S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
• PubChem CID: 120778970
• Molecular Formula: C₁₂H₂₁N₅O₄S
• Molecular Weight: 331.40 g/mol
• Exact Mass: 331.13
• IUPAC Name: 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
• SMILES: CCn1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])n1
• InChI: InChI=1S/C12H21N5O4S/c1-4-15-7-9(11(14-15)17(18)19)22(20,21)16-6-5-10(13)12(2,3)8-16/h7,10H,4-6,8,13H2,1-3H3
• InChIKey: QUEXFAPZMKFFJB-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.40
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?

The IUPAC name of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine (CID 120778970) is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine.

What is the SMILES notation for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?

The canonical SMILES for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine is CCn1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])n1.

What is the InChIKey of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?

The InChIKey is QUEXFAPZMKFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-4-15-7-9(11(14-15)17(18)19)22(20,21)16-6-5-10(13)12(2,3)8-16/h7,10H,4-6,8,13H2,1-3H3.

What are the key properties of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?

1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine has a molecular weight of 331.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120778970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120778970 — identifiers, structure, computed properties (public domain)

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