1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

C26H35F3N2O3S — CID 162016540

About 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (PubChem CID 162016540) has the molecular formula C26H35F3N2O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
• PubChem CID: 162016540
• Molecular Formula: C26H35F3N2O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
• SMILES: CC(C)n1nc(C(C)(C)C)cc1C(=O)CC1CC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H35F3N2O3S/c1-16(2)31-21(15-23(30-31)24(3,4)5)22(32)13-17-11-19(12-17)25(6,7)35(33,34)20-10-8-9-18(14-20)26(27,28)29/h8-10,14-17,19H,11-13H2,1-7H3
• InChIKey: YUEIRVIAGRNBTJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 69.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (CID 162016540) is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.

What is the SMILES notation for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The canonical SMILES for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is CC(C)n1nc(C(C)(C)C)cc1C(=O)CC1CC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The InChIKey is YUEIRVIAGRNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O3S/c1-16(2)31-21(15-23(30-31)24(3,4)5)22(32)13-17-11-19(12-17)25(6,7)35(33,34)20-10-8-9-18(14-20)26(27,28)29/h8-10,14-17,19H,11-13H2,1-7H3.

What are the key properties of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone has a molecular weight of 512.64 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is sourced from PubChem (CID 162016540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).