ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate

C18H17N3O4 — CID 18141918

IUPACethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cnn(C)c2)C1=O
InChIInChI=1S/C18H17N3O4/c1-3-24-18(23)15-16(22)14(9-12-10-19-21(2)11-12)25-17(15)20-13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3/b14-9-
InChIKeyQCYHIAYDGZTIJK-ZROIWOOFSA-N
MW339.35 g/mol
LogP2.25
Rot. Bonds5

About ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate

ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 18141918) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID18141918
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cnn(C)c2)C1=O
InChIInChI=1S/C18H17N3O4/c1-3-24-18(23)15-16(22)14(9-12-10-19-21(2)11-12)25-17(15)20-13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3/b14-9-
InChIKeyQCYHIAYDGZTIJK-ZROIWOOFSA-N
XLogP2.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate 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 ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate (CID 18141918) is ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cnn(C)c2)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is QCYHIAYDGZTIJK-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-24-18(23)15-16(22)14(9-12-10-19-21(2)11-12)25-17(15)20-13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3/b14-9-.
What are the key properties of ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 18141918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).