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

C32H28N4O4 — CID 19111520

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

(5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111520) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111520
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1C
• InChI: InChI=1S/C32H28N4O4/c1-20(2)40-25-12-13-27(21(3)15-25)30-23(18-36(34-30)24-9-6-5-7-10-24)16-28-22(4)29(17-33)32(38)35(31(28)37)19-26-11-8-14-39-26/h5-16,18,20H,19H2,1-4H3/b28-16+
• InChIKey: AFVJGGLVZDNJGQ-LQKURTRISA-N
• XLogP: 6.02
• TPSA: 101.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.02
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-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19111520) is (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1C.

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

The InChIKey is AFVJGGLVZDNJGQ-LQKURTRISA-N. The full InChI is InChI=1S/C32H28N4O4/c1-20(2)40-25-12-13-27(21(3)15-25)30-23(18-36(34-30)24-9-6-5-7-10-24)16-28-22(4)29(17-33)32(38)35(31(28)37)19-26-11-8-14-39-26/h5-16,18,20H,19H2,1-4H3/b28-16+.

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

(5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 532.60 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(furan-2-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).