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

C35H30N4O5 — CID 19112736

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

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112736) has the molecular formula C35H30N4O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-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-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112736
• Molecular Formula: C35H30N4O5
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.22
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)c(C)c1
• InChI: InChI=1S/C35H30N4O5/c1-4-14-42-27-11-12-28(22(2)15-27)33-25(20-39(37-33)26-8-6-5-7-9-26)17-29-23(3)30(18-36)35(41)38(34(29)40)19-24-10-13-31-32(16-24)44-21-43-31/h5-13,15-17,20H,4,14,19,21H2,1-3H3/b29-17+
• InChIKey: WTQJNTDIWAJTLC-STBIYBPSSA-N
• XLogP: 6.16
• TPSA: 106.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methyl-4-propoxyphenyl)-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-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112736) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-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-(2-methyl-4-propoxyphenyl)-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-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)c(C)c1.

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

The InChIKey is WTQJNTDIWAJTLC-STBIYBPSSA-N. The full InChI is InChI=1S/C35H30N4O5/c1-4-14-42-27-11-12-28(22(2)15-27)33-25(20-39(37-33)26-8-6-5-7-9-26)17-29-23(3)30(18-36)35(41)38(34(29)40)19-24-10-13-31-32(16-24)44-21-43-31/h5-13,15-17,20H,4,14,19,21H2,1-3H3/b29-17+.

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

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 586.65 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).