(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H15ClN2O2 — CID 6519767

IUPAC(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H15ClN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-13H,1H3/b18-13+
InChIKeyXQFPXOWDQAYSTM-QGOAFFKASA-N
MW362.82 g/mol
LogP5.41
Rot. Bonds3

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

(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6519767) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6519767
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H15ClN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-13H,1H3/b18-13+
InChIKeyXQFPXOWDQAYSTM-QGOAFFKASA-N
XLogP5.41
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6519767) is (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is XQFPXOWDQAYSTM-QGOAFFKASA-N. The full InChI is InChI=1S/C21H15ClN2O2/c1-14-18(21(25)24(23-14)15-7-3-2-4-8-15)13-16-11-12-20(26-16)17-9-5-6-10-19(17)22/h2-13H,1H3/b18-13+.
What are the key properties of (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 362.82 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6519767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).