1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

C23H34FN3O3S — CID 158778919

About 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 158778919) has the molecular formula C23H34FN3O3S and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
• PubChem CID: 158778919
• Molecular Formula: C23H34FN3O3S
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.23
• IUPAC Name: 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
• SMILES: CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C(C)N(C)C)n(C)n1
• InChI: InChI=1S/C23H34FN3O3S/c1-14(2)19-9-17(24)10-20(15(3)4)21(19)11-18(28)13-31(29,30)23-12-22(27(8)25-23)16(5)26(6)7/h9-10,12,14-16H,11,13H2,1-8H3
• InChIKey: JXRLZSVZAZQMAA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?

The IUPAC name of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 158778919) is 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

What is the SMILES notation for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?

The canonical SMILES for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C(C)N(C)C)n(C)n1.

What is the InChIKey of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?

The InChIKey is JXRLZSVZAZQMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3S/c1-14(2)19-9-17(24)10-20(15(3)4)21(19)11-18(28)13-31(29,30)23-12-22(27(8)25-23)16(5)26(6)7/h9-10,12,14-16H,11,13H2,1-8H3.

What are the key properties of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?

1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 451.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 158778919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).