4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one

C40H31ClF8N6O4 — CID 159658312

About 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one

4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one (PubChem CID 159658312) has the molecular formula C40H31ClF8N6O4 and a molecular weight of 847.16 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 159658312
• Molecular Formula: C40H31ClF8N6O4
• Molecular Weight: 847.16 g/mol
• Exact Mass: 846.20
• IUPAC Name: 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
• SMILES: Cn1cc(-c2ccc(CCl)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.O=C1Nc2ccccc2C1(O)C(F)(F)F
• InChI: InChI=1S/C20H15F4N3O2.C11H10ClFN2.C9H6F3NO2/c1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-15-7-10(6-14-15)8-2-3-9(5-12)11(13)4-8;10-9(11,12)8(15)5-3-1-2-4-6(5)13-7(8)14/h2-10,29H,11H2,1H3;2-4,6-7H,5H2,1H3;1-4,15H,(H,13,14)
• InChIKey: MSLPASJKKMEDED-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 125.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.16
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one (CID 159658312) is 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one is Cn1cc(-c2ccc(CCl)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.O=C1Nc2ccccc2C1(O)C(F)(F)F.

What is the InChIKey of 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is MSLPASJKKMEDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2.C11H10ClFN2.C9H6F3NO2/c1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-15-7-10(6-14-15)8-2-3-9(5-12)11(13)4-8;10-9(11,12)8(15)5-3-1-2-4-6(5)13-7(8)14/h2-10,29H,11H2,1H3;2-4,6-7H,5H2,1H3;1-4,15H,(H,13,14).

What are the key properties of 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?

4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 847.16 g/mol, XLogP of 7.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(chloromethyl)-3-fluorophenyl]-1-methylpyrazole;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 159658312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).