(4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one

C24H25N3O — CID 50864464

About (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one

(4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one (PubChem CID 50864464) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one
• PubChem CID: 50864464
• Molecular Formula: C24H25N3O
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.20
• IUPAC Name: (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one
• SMILES: CC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc21
• InChI: InChI=1S/C24H25N3O/c1-16-15-24(3,4)26(5)22-12-11-18(13-20(16)22)14-21-17(2)25-27(23(21)28)19-9-7-6-8-10-19/h6-15H,1-5H3/b21-14-
• InChIKey: XBJSOFWINYASOH-STZFKDTASA-N
• XLogP: 5.12
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	5.12
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)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one?

The IUPAC name of (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one (CID 50864464) is (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one.

What is the SMILES notation for (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one?

The canonical SMILES for (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one is CC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc21.

What is the InChIKey of (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one?

The InChIKey is XBJSOFWINYASOH-STZFKDTASA-N. The full InChI is InChI=1S/C24H25N3O/c1-16-15-24(3,4)26(5)22-12-11-18(13-20(16)22)14-21-17(2)25-27(23(21)28)19-9-7-6-8-10-19/h6-15H,1-5H3/b21-14-.

What are the key properties of (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one?

(4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one has a molecular weight of 371.48 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-methyl-2-phenyl-4-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 50864464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).