(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

C35H24N4O4 — CID 19112716

About (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112716) has the molecular formula C35H24N4O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112716
• Molecular Formula: C35H24N4O4
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.18
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C35H24N4O4/c1-22-29(34(40)38(35(41)30(22)18-36)19-23-11-14-31-32(15-23)43-21-42-31)17-27-20-39(28-9-3-2-4-10-28)37-33(27)26-13-12-24-7-5-6-8-25(24)16-26/h2-17,20H,19,21H2,1H3/b29-17+
• InChIKey: IYRJHFHSWFPERJ-STBIYBPSSA-N
• XLogP: 6.21
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112716) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1.

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

The InChIKey is IYRJHFHSWFPERJ-STBIYBPSSA-N. The full InChI is InChI=1S/C35H24N4O4/c1-22-29(34(40)38(35(41)30(22)18-36)19-23-11-14-31-32(15-23)43-21-42-31)17-27-20-39(28-9-3-2-4-10-28)37-33(27)26-13-12-24-7-5-6-8-25(24)16-26/h2-17,20H,19,21H2,1H3/b29-17+.

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

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 564.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).