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

C36H30N4O3 — CID 44615332

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

(4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 44615332) has the molecular formula C36H30N4O3 and a molecular weight of 566.66 g/mol. Its IUPAC name is (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• PubChem CID: 44615332
• Molecular Formula: C36H30N4O3
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.23
• IUPAC Name: (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccc(OC)cc2)cc1C
• InChI: InChI=1S/C36H30N4O3/c1-4-21-43-33-20-17-27(22-25(33)2)34-28(24-39(37-34)29-11-7-5-8-12-29)23-32-35(26-15-18-31(42-3)19-16-26)38-40(36(32)41)30-13-9-6-10-14-30/h4-20,22-24H,1,21H2,2-3H3/b32-23-
• InChIKey: WLDNIELSEJRETQ-SJIPCVTESA-N
• XLogP: 7.26
• TPSA: 68.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 44615332) is (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccc(OC)cc2)cc1C.

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

The InChIKey is WLDNIELSEJRETQ-SJIPCVTESA-N. The full InChI is InChI=1S/C36H30N4O3/c1-4-21-43-33-20-17-27(22-25(33)2)34-28(24-39(37-34)29-11-7-5-8-12-29)23-32-35(26-15-18-31(42-3)19-16-26)38-40(36(32)41)30-13-9-6-10-14-30/h4-20,22-24H,1,21H2,2-3H3/b32-23-.

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

(4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 566.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-methoxyphenyl)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 44615332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).