(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C19H17ClN2O2 — CID 6391201

IUPAC(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1
InChIInChI=1S/C19H17ClN2O2/c1-3-24-17-10-4-14(5-11-17)12-18-13(2)21-22(19(18)23)16-8-6-15(20)7-9-16/h4-12H,3H2,1-2H3/b18-12+
InChIKeyUIKKXSCDOUHLKV-LDADJPATSA-N
MW340.81 g/mol
LogP4.54
Rot. Bonds4

About (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 6391201) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID6391201
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1
InChIInChI=1S/C19H17ClN2O2/c1-3-24-17-10-4-14(5-11-17)12-18-13(2)21-22(19(18)23)16-8-6-15(20)7-9-16/h4-12H,3H2,1-2H3/b18-12+
InChIKeyUIKKXSCDOUHLKV-LDADJPATSA-N
XLogP4.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.54
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)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 6391201) is (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one is CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is UIKKXSCDOUHLKV-LDADJPATSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-3-24-17-10-4-14(5-11-17)12-18-13(2)21-22(19(18)23)16-8-6-15(20)7-9-16/h4-12H,3H2,1-2H3/b18-12+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 340.81 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6391201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).