(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C26H22N4O — CID 1281871

About (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1281871) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 1281871
• Molecular Formula: C26H22N4O
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.18
• IUPAC Name: (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc3ncccc3c2)c1C
• InChI: InChI=1S/C26H22N4O/c1-17-14-21(16-24-18(2)28-30(26(24)31)22-9-5-4-6-10-22)19(3)29(17)23-11-12-25-20(15-23)8-7-13-27-25/h4-16H,1-3H3/b24-16-
• InChIKey: DPQTWHLEYZRVDA-JLPGSUDCSA-N
• XLogP: 5.45
• TPSA: 50.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1281871) is (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc3ncccc3c2)c1C.

What is the InChIKey of (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is DPQTWHLEYZRVDA-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H22N4O/c1-17-14-21(16-24-18(2)28-30(26(24)31)22-9-5-4-6-10-22)19(3)29(17)23-11-12-25-20(15-23)8-7-13-27-25/h4-16H,1-3H3/b24-16-.

What are the key properties of (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 406.49 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1281871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).