(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

C29H29N3O4 — CID 98068046

About (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (PubChem CID 98068046) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
• PubChem CID: 98068046
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
• SMILES: CCCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1
• InChI: InChI=1S/C29H29N3O4/c1-2-3-4-5-9-20-36-26-18-12-22(13-19-26)21-27-28(23-10-7-6-8-11-23)30-31(29(27)33)24-14-16-25(17-15-24)32(34)35/h6-8,10-19,21H,2-5,9,20H2,1H3/b27-21-
• InChIKey: JPTKLBUVBBRNAS-MEFGMAGPSA-N
• XLogP: 6.78
• TPSA: 85.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.78
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (CID 98068046) is (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is CCCCCCCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1.

What is the InChIKey of (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?

The InChIKey is JPTKLBUVBBRNAS-MEFGMAGPSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-3-4-5-9-20-36-26-18-12-22(13-19-26)21-27-28(23-10-7-6-8-11-23)30-31(29(27)33)24-14-16-25(17-15-24)32(34)35/h6-8,10-19,21H,2-5,9,20H2,1H3/b27-21-.

What are the key properties of (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?

(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one has a molecular weight of 483.57 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 98068046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).