(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C32H25ClN4O3 — CID 19109577

About (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109577) has the molecular formula C32H25ClN4O3 and a molecular weight of 549.03 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19109577
• Molecular Formula: C32H25ClN4O3
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.16
• IUPAC Name: (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)C1=O
• InChI: InChI=1S/C32H25ClN4O3/c1-3-36-31(38)27(21(2)28(18-34)32(36)39)17-24-19-37(25-10-5-4-6-11-25)35-30(24)22-13-15-26(16-14-22)40-20-23-9-7-8-12-29(23)33/h4-17,19H,3,20H2,1-2H3/b27-17+
• InChIKey: COOBOILKUWWTIG-WPWMEQJKSA-N
• XLogP: 6.38
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109577) is (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)C1=O.

What is the InChIKey of (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is COOBOILKUWWTIG-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H25ClN4O3/c1-3-36-31(38)27(21(2)28(18-34)32(36)39)17-24-19-37(25-10-5-4-6-11-25)35-30(24)22-13-15-26(16-14-22)40-20-23-9-7-8-12-29(23)33/h4-17,19H,3,20H2,1-2H3/b27-17+.

What are the key properties of (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 549.03 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).