(4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one

C25H29N3O — CID 99886111

About (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 99886111) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
• PubChem CID: 99886111
• Molecular Formula: C25H29N3O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.23
• IUPAC Name: (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2c(cc1C)N(C)C(C)(C)C[C@@H]2C
• InChI: InChI=1S/C25H29N3O/c1-16-12-23-21(17(2)15-25(4,5)27(23)6)13-19(16)14-22-18(3)26-28(24(22)29)20-10-8-7-9-11-20/h7-14,17H,15H2,1-6H3/b22-14+/t17-/m0/s1
• InChIKey: DBUKKVFXAVPMAQ-NIZGNDASSA-N
• XLogP: 5.52
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	5.52
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 (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one (CID 99886111) is (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one.

What is the SMILES notation for (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?

The canonical SMILES for (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2c(cc1C)N(C)C(C)(C)C[C@@H]2C.

What is the InChIKey of (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?

The InChIKey is DBUKKVFXAVPMAQ-NIZGNDASSA-N. The full InChI is InChI=1S/C25H29N3O/c1-16-12-23-21(17(2)15-25(4,5)27(23)6)13-19(16)14-22-18(3)26-28(24(22)29)20-10-8-7-9-11-20/h7-14,17H,15H2,1-6H3/b22-14+/t17-/m0/s1.

What are the key properties of (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?

(4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 387.53 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-methyl-4-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 99886111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).