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

C29H27ClN4O3 — CID 19109946

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

(5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19109946) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
• PubChem CID: 19109946
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-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-c2ccc(OC)c(Cl)c2)C1=O
• InChI: InChI=1S/C29H27ClN4O3/c1-4-5-9-14-33-28(35)23(19(2)24(17-31)29(33)36)15-21-18-34(22-10-7-6-8-11-22)32-27(21)20-12-13-26(37-3)25(30)16-20/h6-8,10-13,15-16,18H,4-5,9,14H2,1-3H3/b23-15+
• InChIKey: NEYUBGDUUWSEAQ-HZHRSRAPSA-N
• XLogP: 5.98
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.98
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-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile (CID 19109946) is (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-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-c2ccc(OC)c(Cl)c2)C1=O.

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

The InChIKey is NEYUBGDUUWSEAQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-4-5-9-14-33-28(35)23(19(2)24(17-31)29(33)36)15-21-18-34(22-10-7-6-8-11-22)32-27(21)20-12-13-26(37-3)25(30)16-20/h6-8,10-13,15-16,18H,4-5,9,14H2,1-3H3/b23-15+.

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

(5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 515.01 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19109946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).