4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one

C26H28ClFN2O3 — CID 158339331

About 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one (PubChem CID 158339331) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one
• PubChem CID: 158339331
• Molecular Formula: C26H28ClFN2O3
• Molecular Weight: 470.97 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one
• SMILES: CC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H28ClFN2O3/c1-25(2,3)24-14-20(30(29-24)19-6-4-5-18(27)13-19)8-9-21(31)11-17-7-10-22(23(28)12-17)26(32)15-33-16-26/h4-7,10,12-14,32H,8-9,11,15-16H2,1-3H3
• InChIKey: DQPMVFMYYMSQGQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one?

The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one (CID 158339331) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one.

What is the SMILES notation for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one?

The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one?

The InChIKey is DQPMVFMYYMSQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-25(2,3)24-14-20(30(29-24)19-6-4-5-18(27)13-19)8-9-21(31)11-17-7-10-22(23(28)12-17)26(32)15-33-16-26/h4-7,10,12-14,32H,8-9,11,15-16H2,1-3H3.

What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one?

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one has a molecular weight of 470.97 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one is sourced from PubChem (CID 158339331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).