(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one

C25H18N2O2S — CID 46254813

IUPAC(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIInChI=1S/C25H18N2O2S/c1-17-22(25(28)27(26-17)19-10-3-2-4-11-19)16-20-14-15-24(29-20)30-23-13-7-9-18-8-5-6-12-21(18)23/h2-16H,1H3/b22-16+
InChIKeyOUOOGUULZRGOBN-CJLVFECKSA-N
MW410.50 g/mol
LogP6.39
Rot. Bonds4

About (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 46254813) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID46254813
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIInChI=1S/C25H18N2O2S/c1-17-22(25(28)27(26-17)19-10-3-2-4-11-19)16-20-14-15-24(29-20)30-23-13-7-9-18-8-5-6-12-21(18)23/h2-16H,1H3/b22-16+
InChIKeyOUOOGUULZRGOBN-CJLVFECKSA-N
XLogP6.39
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one (CID 46254813) is (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1.
What is the InChIKey of (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is OUOOGUULZRGOBN-CJLVFECKSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-17-22(25(28)27(26-17)19-10-3-2-4-11-19)16-20-14-15-24(29-20)30-23-13-7-9-18-8-5-6-12-21(18)23/h2-16H,1H3/b22-16+.
What are the key properties of (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 410.50 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 46254813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).