(4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C25H29N3O — CID 50860347

About (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 50860347) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 50860347
• Molecular Formula: C25H29N3O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.23
• IUPAC Name: (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CCN1c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H29N3O/c1-6-27-23-13-12-19(14-21(23)17(2)16-25(27,4)5)15-22-18(3)26-28(24(22)29)20-10-8-7-9-11-20/h7-15,17H,6,16H2,1-5H3/b22-15-
• InChIKey: YCAJSVFXWLCJCN-JCMHNJIXSA-N
• XLogP: 5.60
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 50860347) is (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCN1c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc2C(C)CC1(C)C.

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

The InChIKey is YCAJSVFXWLCJCN-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H29N3O/c1-6-27-23-13-12-19(14-21(23)17(2)16-25(27,4)5)15-22-18(3)26-28(24(22)29)20-10-8-7-9-11-20/h7-15,17H,6,16H2,1-5H3/b22-15-.

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

(4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 387.53 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 50860347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).