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

C35H25FN4O4 — CID 19111495

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

(5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111495) has the molecular formula C35H25FN4O4 and a molecular weight of 584.61 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111495
• Molecular Formula: C35H25FN4O4
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.19
• IUPAC Name: (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H25FN4O4/c1-23-31(34(41)39(35(42)32(23)19-37)21-30-8-5-17-43-30)18-26-20-40(28-6-3-2-4-7-28)38-33(26)25-11-15-29(16-12-25)44-22-24-9-13-27(36)14-10-24/h2-18,20H,21-22H2,1H3/b31-18+
• InChIKey: NBNITAQFROSEQA-FDAWAROLSA-N
• XLogP: 6.64
• TPSA: 101.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.64
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)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111495) is (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is NBNITAQFROSEQA-FDAWAROLSA-N. The full InChI is InChI=1S/C35H25FN4O4/c1-23-31(34(41)39(35(42)32(23)19-37)21-30-8-5-17-43-30)18-26-20-40(28-6-3-2-4-7-28)38-33(26)25-11-15-29(16-12-25)44-22-24-9-13-27(36)14-10-24/h2-18,20H,21-22H2,1H3/b31-18+.

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

(5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 584.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).