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

C33H27ClN4O3 — CID 19110278

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

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19110278) has the molecular formula C33H27ClN4O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
• PubChem CID: 19110278
• Molecular Formula: C33H27ClN4O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.18
• IUPAC Name: (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C33H27ClN4O3/c1-21(2)38-32(39)28(22(3)29(18-35)33(38)40)17-25-19-37(26-10-5-4-6-11-26)36-31(25)23-13-15-27(16-14-23)41-20-24-9-7-8-12-30(24)34/h4-17,19,21H,20H2,1-3H3/b28-17+
• InChIKey: KJGUVIZHSYUQMG-OGLMXYFKSA-N
• XLogP: 6.77
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	6.77
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]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19110278) is (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1.

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

The InChIKey is KJGUVIZHSYUQMG-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H27ClN4O3/c1-21(2)38-32(39)28(22(3)29(18-35)33(38)40)17-25-19-37(26-10-5-4-6-11-26)36-31(25)23-13-15-27(16-14-23)41-20-24-9-7-8-12-30(24)34/h4-17,19,21H,20H2,1-3H3/b28-17+.

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

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 563.06 g/mol, XLogP of 6.77, 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]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19110278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).