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

C34H29ClN4O3 — CID 19110431

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

(5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110431) has the molecular formula C34H29ClN4O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110431
• Molecular Formula: C34H29ClN4O3
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.19
• IUPAC Name: (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(Cl)cc3)c2)C1=O
• InChI: InChI=1S/C34H29ClN4O3/c1-4-22(2)39-33(40)30(23(3)31(19-36)34(39)41)18-26-20-38(28-10-6-5-7-11-28)37-32(26)25-9-8-12-29(17-25)42-21-24-13-15-27(35)16-14-24/h5-18,20,22H,4,21H2,1-3H3/b30-18+
• InChIKey: PCXYUZOVDPGQQC-UXHLAJHPSA-N
• XLogP: 7.16
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110431) is (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(Cl)cc3)c2)C1=O.

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

The InChIKey is PCXYUZOVDPGQQC-UXHLAJHPSA-N. The full InChI is InChI=1S/C34H29ClN4O3/c1-4-22(2)39-33(40)30(23(3)31(19-36)34(39)41)18-26-20-38(28-10-6-5-7-11-28)37-32(26)25-9-8-12-29(17-25)42-21-24-13-15-27(35)16-14-24/h5-18,20,22H,4,21H2,1-3H3/b30-18+.

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

(5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 577.08 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).