(4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

C24H22F3N3O — CID 126047236

About (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

(4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (PubChem CID 126047236) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
• PubChem CID: 126047236
• Molecular Formula: C24H22F3N3O
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
• SMILES: CCCn1c(C)c(/C=C2/C(=O)N(c3cc(F)c(F)cc3F)N=C2C)c2cccc(C)c21
• InChI: InChI=1S/C24H22F3N3O/c1-5-9-29-15(4)18(16-8-6-7-13(2)23(16)29)10-17-14(3)28-30(24(17)31)22-12-20(26)19(25)11-21(22)27/h6-8,10-12H,5,9H2,1-4H3/b17-10+
• InChIKey: UPOWVSDCSAYZHN-LICLKQGHSA-N
• XLogP: 5.89
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (CID 126047236) is (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is CCCn1c(C)c(/C=C2/C(=O)N(c3cc(F)c(F)cc3F)N=C2C)c2cccc(C)c21.

What is the InChIKey of (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The InChIKey is UPOWVSDCSAYZHN-LICLKQGHSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-5-9-29-15(4)18(16-8-6-7-13(2)23(16)29)10-17-14(3)28-30(24(17)31)22-12-20(26)19(25)11-21(22)27/h6-8,10-12H,5,9H2,1-4H3/b17-10+.

What are the key properties of (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

(4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one has a molecular weight of 425.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126047236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).