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

C35H25ClN4O4 — CID 19111496

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

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111496) has the molecular formula C35H25ClN4O4 and a molecular weight of 601.06 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(2-chlorophenyl)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-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111496
• Molecular Formula: C35H25ClN4O4
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.16
• IUPAC Name: (5E)-5-[[3-[4-[(2-chlorophenyl)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(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C35H25ClN4O4/c1-23-30(34(41)39(35(42)31(23)19-37)21-29-11-7-17-43-29)18-26-20-40(27-9-3-2-4-10-27)38-33(26)24-13-15-28(16-14-24)44-22-25-8-5-6-12-32(25)36/h2-18,20H,21-22H2,1H3/b30-18+
• InChIKey: XMCRZJXRNWWUFT-UXHLAJHPSA-N
• XLogP: 7.16
• 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	601.06
LogP ≤ 5	7.16
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-[(2-chlorophenyl)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-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111496) is (5E)-5-[[3-[4-[(2-chlorophenyl)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-[(2-chlorophenyl)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-[(2-chlorophenyl)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(OCc2ccccc2Cl)cc1.

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

The InChIKey is XMCRZJXRNWWUFT-UXHLAJHPSA-N. The full InChI is InChI=1S/C35H25ClN4O4/c1-23-30(34(41)39(35(42)31(23)19-37)21-29-11-7-17-43-29)18-26-20-40(27-9-3-2-4-10-27)38-33(26)24-13-15-28(16-14-24)44-22-25-8-5-6-12-32(25)36/h2-18,20H,21-22H2,1H3/b30-18+.

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

(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 601.06 g/mol, XLogP of 7.16, 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-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).