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

C35H31ClN4O3 — CID 19110010

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

(5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19110010) has the molecular formula C35H31ClN4O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
• PubChem CID: 19110010
• Molecular Formula: C35H31ClN4O3
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.21
• IUPAC Name: (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)C1=O
• InChI: InChI=1S/C35H31ClN4O3/c1-3-4-10-18-39-34(41)30(24(2)31(21-37)35(39)42)20-27-22-40(28-14-6-5-7-15-28)38-33(27)25-13-11-16-29(19-25)43-23-26-12-8-9-17-32(26)36/h5-9,11-17,19-20,22H,3-4,10,18,23H2,1-2H3/b30-20+
• InChIKey: UHMLLZOFLCXPHK-TWKHWXDSSA-N
• XLogP: 7.55
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	7.55
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': 'Aliphatic_long_chain', '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-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile (CID 19110010) is (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile is CCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)C1=O.

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

The InChIKey is UHMLLZOFLCXPHK-TWKHWXDSSA-N. The full InChI is InChI=1S/C35H31ClN4O3/c1-3-4-10-18-39-34(41)30(24(2)31(21-37)35(39)42)20-27-22-40(28-14-6-5-7-15-28)38-33(27)25-13-11-16-29(19-25)43-23-26-12-8-9-17-32(26)36/h5-9,11-17,19-20,22H,3-4,10,18,23H2,1-2H3/b30-20+.

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

(5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 591.11 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19110010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).