(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

C35H28N4O2 — CID 44615339

About (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 44615339) has the molecular formula C35H28N4O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 44615339
• Molecular Formula: C35H28N4O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.22
• IUPAC Name: (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1C
• InChI: InChI=1S/C35H28N4O2/c1-3-21-41-32-20-19-27(22-25(32)2)33-28(24-38(36-33)29-15-9-5-10-16-29)23-31-34(26-13-7-4-8-14-26)37-39(35(31)40)30-17-11-6-12-18-30/h3-20,22-24H,1,21H2,2H3/b31-23-
• InChIKey: FGADRXRFTMASTF-SXBRIOAWSA-N
• XLogP: 7.25
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (CID 44615339) is (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1C.

What is the InChIKey of (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is FGADRXRFTMASTF-SXBRIOAWSA-N. The full InChI is InChI=1S/C35H28N4O2/c1-3-21-41-32-20-19-27(22-25(32)2)33-28(24-38(36-33)29-15-9-5-10-16-29)23-31-34(26-13-7-4-8-14-26)37-39(35(31)40)30-17-11-6-12-18-30/h3-20,22-24H,1,21H2,2H3/b31-23-.

What are the key properties of (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 536.64 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 44615339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).