(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C26H20FN3O — CID 126243302

About (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 126243302) has the molecular formula C26H20FN3O and a molecular weight of 409.46 g/mol. Its IUPAC name is (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 126243302
• Molecular Formula: C26H20FN3O
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.16
• IUPAC Name: (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C26H20FN3O/c1-18-24(26(31)30(28-18)23-8-3-2-4-9-23)16-19-10-11-25-21(14-19)12-13-29(25)17-20-6-5-7-22(27)15-20/h2-16H,17H2,1H3/b24-16-
• InChIKey: JBWSZZOASPPWPK-JLPGSUDCSA-N
• XLogP: 5.63
• 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	409.46
LogP ≤ 5	5.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 126243302) is (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is JBWSZZOASPPWPK-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H20FN3O/c1-18-24(26(31)30(28-18)23-8-3-2-4-9-23)16-19-10-11-25-21(14-19)12-13-29(25)17-20-6-5-7-22(27)15-20/h2-16H,17H2,1H3/b24-16-.

What are the key properties of (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 409.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 126243302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).