ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate

C29H24N4O4 — CID 45119619

IUPACethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)C1=O
InChIInChI=1S/C29H24N4O4/c1-2-36-29(35)25-27(34)24(37-28(25)31-23-13-7-4-8-14-23)16-22-19-33(18-20-10-5-3-6-11-20)32-26(22)21-12-9-15-30-17-21/h3-17,19,31H,2,18H2,1H3/b24-16+
InChIKeyDZYLHONMUDNFIK-LFVJCYFKSA-N
MW492.54 g/mol
LogP4.82
Rot. Bonds8

About ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate

ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 45119619) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID45119619
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Nameethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)C1=O
InChIInChI=1S/C29H24N4O4/c1-2-36-29(35)25-27(34)24(37-28(25)31-23-13-7-4-8-14-23)16-22-19-33(18-20-10-5-3-6-11-20)32-26(22)21-12-9-15-30-17-21/h3-17,19,31H,2,18H2,1H3/b24-16+
InChIKeyDZYLHONMUDNFIK-LFVJCYFKSA-N
XLogP4.82
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate (CID 45119619) is ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)C1=O.
What is the InChIKey of ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is DZYLHONMUDNFIK-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-2-36-29(35)25-27(34)24(37-28(25)31-23-13-7-4-8-14-23)16-22-19-33(18-20-10-5-3-6-11-20)32-26(22)21-12-9-15-30-17-21/h3-17,19,31H,2,18H2,1H3/b24-16+.
What are the key properties of ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 45119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).