(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C30H29ClN4O4 — CID 19111128

About (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111128) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111128
• Molecular Formula: C30H29ClN4O4
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.19
• IUPAC Name: (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(Cl)c2)C1=O
• InChI: InChI=1S/C30H29ClN4O4/c1-4-38-15-9-14-34-29(36)24(20(3)25(18-32)30(34)37)16-22-19-35(23-10-7-6-8-11-23)33-28(22)21-12-13-27(39-5-2)26(31)17-21/h6-8,10-13,16-17,19H,4-5,9,14-15H2,1-3H3/b24-16+
• InChIKey: MYIPRQUQFWVCDQ-LFVJCYFKSA-N
• XLogP: 5.61
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.61
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': '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-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111128) is (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(Cl)c2)C1=O.

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

The InChIKey is MYIPRQUQFWVCDQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-4-38-15-9-14-34-29(36)24(20(3)25(18-32)30(34)37)16-22-19-35(23-10-7-6-8-11-23)33-28(22)21-12-13-27(39-5-2)26(31)17-21/h6-8,10-13,16-17,19H,4-5,9,14-15H2,1-3H3/b24-16+.

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

(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 545.04 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).