(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one

C22H15ClN2O3 — CID 6527707

IUPAC(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O3/c1-14-19(22(27)25(24-14)21(26)16-5-3-2-4-6-16)13-18-11-12-20(28-18)15-7-9-17(23)10-8-15/h2-13H,1H3/b19-13+
InChIKeyPAOGBIKBIRAYGM-CPNJWEJPSA-N
MW390.83 g/mol
LogP5.04
Rot. Bonds3

About (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one

(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 6527707) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID6527707
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O3/c1-14-19(22(27)25(24-14)21(26)16-5-3-2-4-6-16)13-18-11-12-20(28-18)15-7-9-17(23)10-8-15/h2-13H,1H3/b19-13+
InChIKeyPAOGBIKBIRAYGM-CPNJWEJPSA-N
XLogP5.04
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.04
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (CID 6527707) is (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is PAOGBIKBIRAYGM-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c1-14-19(22(27)25(24-14)21(26)16-5-3-2-4-6-16)13-18-11-12-20(28-18)15-7-9-17(23)10-8-15/h2-13H,1H3/b19-13+.
What are the key properties of (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 390.83 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6527707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).