(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C31H31ClN4O4 — CID 19111269

IUPAC(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1Cl
InChIInChI=1S/C31H31ClN4O4/c1-5-39-28-13-12-22(17-27(28)32)29-23(19-36(34-29)24-10-7-6-8-11-24)16-25-21(4)26(18-33)31(38)35(30(25)37)14-9-15-40-20(2)3/h6-8,10-13,16-17,19-20H,5,9,14-15H2,1-4H3/b25-16+
InChIKeySQVOPWLDCYKGKZ-PCLIKHOPSA-N
MW559.07 g/mol
LogP6.00
Rot. Bonds10

About (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111269) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19111269
Molecular FormulaC31H31ClN4O4
Molecular Weight559.07 g/mol
Exact Mass558.20
IUPAC Name(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1Cl
InChIInChI=1S/C31H31ClN4O4/c1-5-39-28-13-12-22(17-27(28)32)29-23(19-36(34-29)24-10-7-6-8-11-24)16-25-21(4)26(18-33)31(38)35(30(25)37)14-9-15-40-20(2)3/h6-8,10-13,16-17,19-20H,5,9,14-15H2,1-4H3/b25-16+
InChIKeySQVOPWLDCYKGKZ-PCLIKHOPSA-N
XLogP6.00
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111269) is (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1Cl.
What is the InChIKey of (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is SQVOPWLDCYKGKZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-5-39-28-13-12-22(17-27(28)32)29-23(19-36(34-29)24-10-7-6-8-11-24)16-25-21(4)26(18-33)31(38)35(30(25)37)14-9-15-40-20(2)3/h6-8,10-13,16-17,19-20H,5,9,14-15H2,1-4H3/b25-16+.
What are the key properties of (5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 559.07 g/mol, XLogP of 6.00, 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]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).