(4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C24H24ClN3O — CID 50865189

About (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 50865189) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 50865189
• Molecular Formula: C24H24ClN3O
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.16
• IUPAC Name: (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc21
• InChI: InChI=1S/C24H24ClN3O/c1-15-14-24(3,4)27(5)22-13-21(25)17(11-19(15)22)12-20-16(2)26-28(23(20)29)18-9-7-6-8-10-18/h6-14H,1-5H3/b20-12-
• InChIKey: KMPMFKJHFPZUGK-NDENLUEZSA-N
• XLogP: 5.78
• 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	405.93
LogP ≤ 5	5.78
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-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 50865189) is (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc21.

What is the InChIKey of (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is KMPMFKJHFPZUGK-NDENLUEZSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-15-14-24(3,4)27(5)22-13-21(25)17(11-19(15)22)12-20-16(2)26-28(23(20)29)18-9-7-6-8-10-18/h6-14H,1-5H3/b20-12-.

What are the key properties of (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 405.93 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 50865189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).