(4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C25H22F5N3O — CID 126037761

About (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126037761) has the molecular formula C25H22F5N3O and a molecular weight of 475.46 g/mol. Its IUPAC name is (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126037761
• Molecular Formula: C25H22F5N3O
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC[C@H](C)n1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cccc(C)c21
• InChI: InChI=1S/C25H22F5N3O/c1-6-12(3)32-14(5)17(15-9-7-8-11(2)23(15)32)10-16-13(4)31-33(25(16)34)24-21(29)19(27)18(26)20(28)22(24)30/h7-10,12H,6H2,1-5H3/b16-10+/t12-/m0/s1
• InChIKey: ABTASYNKGKOZMB-SEJMYLSOSA-N
• XLogP: 6.73
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126037761) is (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC[C@H](C)n1c(C)c(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2cccc(C)c21.

What is the InChIKey of (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is ABTASYNKGKOZMB-SEJMYLSOSA-N. The full InChI is InChI=1S/C25H22F5N3O/c1-6-12(3)32-14(5)17(15-9-7-8-11(2)23(15)32)10-16-13(4)31-33(25(16)34)24-21(29)19(27)18(26)20(28)22(24)30/h7-10,12H,6H2,1-5H3/b16-10+/t12-/m0/s1.

What are the key properties of (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 475.46 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[1-[(2S)-butan-2-yl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126037761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).