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

C33H26Cl2N4O3 — CID 19113331

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

(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113331) has the molecular formula C33H26Cl2N4O3 and a molecular weight of 597.50 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19113331
• Molecular Formula: C33H26Cl2N4O3
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.14
• IUPAC Name: (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1Cl
• InChI: InChI=1S/C33H26Cl2N4O3/c1-3-15-42-30-14-13-22(17-29(30)35)31-24(20-39(37-31)25-10-5-4-6-11-25)16-26-21(2)27(18-36)33(41)38(32(26)40)19-23-9-7-8-12-28(23)34/h4-14,16-17,20H,3,15,19H2,1-2H3/b26-16+
• InChIKey: YYRJGTDAAOHFDB-WGOQTCKBSA-N
• XLogP: 7.43
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	7.43
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)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113331) is (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1Cl.

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

The InChIKey is YYRJGTDAAOHFDB-WGOQTCKBSA-N. The full InChI is InChI=1S/C33H26Cl2N4O3/c1-3-15-42-30-14-13-22(17-29(30)35)31-24(20-39(37-31)25-10-5-4-6-11-25)16-26-21(2)27(18-36)33(41)38(32(26)40)19-23-9-7-8-12-28(23)34/h4-14,16-17,20H,3,15,19H2,1-2H3/b26-16+.

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

(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 597.50 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).