4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

C₂₂H₂₂N₆O — CID 152770439

About 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 152770439) has the molecular formula C₂₂H₂₂N₆O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
• PubChem CID: 152770439
• Molecular Formula: C₂₂H₂₂N₆O
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.19
• IUPAC Name: 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
• SMILES: Cc1[nH]c(C=C2C(=O)NN=C2c2cccnn2)c(C)c1CCNc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-14-17(10-12-23-16-7-4-3-5-8-16)15(2)25-20(14)13-18-21(27-28-22(18)29)19-9-6-11-24-26-19/h3-9,11,13,23,25H,10,12H2,1-2H3,(H,28,29)
• InChIKey: AWTWOOGAZOXCCT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?

The IUPAC name of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 152770439) is 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.

What is the SMILES notation for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?

The canonical SMILES for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cccnn2)c(C)c1CCNc1ccccc1.

What is the InChIKey of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?

The InChIKey is AWTWOOGAZOXCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-17(10-12-23-16-7-4-3-5-8-16)15(2)25-20(14)13-18-21(27-28-22(18)29)19-9-6-11-24-26-19/h3-9,11,13,23,25H,10,12H2,1-2H3,(H,28,29).

What are the key properties of 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?

4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 386.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152770439 — identifiers, structure, computed properties (public domain)

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