(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

C18H15ClN2O2 — CID 6537532

IUPAC(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1
InChIInChI=1S/C18H15ClN2O2/c1-12-17(10-13-5-3-8-16(9-13)23-2)18(22)21(20-12)15-7-4-6-14(19)11-15/h3-11H,1-2H3/b17-10+
InChIKeyZHEWBJYTKDICCZ-LICLKQGHSA-N
MW326.78 g/mol
LogP4.15
Rot. Bonds3

About (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 6537532) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID6537532
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1
InChIInChI=1S/C18H15ClN2O2/c1-12-17(10-13-5-3-8-16(9-13)23-2)18(22)21(20-12)15-7-4-6-14(19)11-15/h3-11H,1-2H3/b17-10+
InChIKeyZHEWBJYTKDICCZ-LICLKQGHSA-N
XLogP4.15
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one 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 (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 6537532) is (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cccc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is ZHEWBJYTKDICCZ-LICLKQGHSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12-17(10-13-5-3-8-16(9-13)23-2)18(22)21(20-12)15-7-4-6-14(19)11-15/h3-11H,1-2H3/b17-10+.
What are the key properties of (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 326.78 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).