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

C18H15ClN2O2 — CID 132787258

IUPAC(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C18H15ClN2O2/c1-12-16(11-13-5-3-4-6-17(13)23-2)18(22)21(20-12)15-9-7-14(19)8-10-15/h3-11H,1-2H3/b16-11+
InChIKeyRZPKMKMSRNSOGN-LFIBNONCSA-N
MW326.78 g/mol
LogP4.15
Rot. Bonds3

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

(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 132787258) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID132787258
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C18H15ClN2O2/c1-12-16(11-13-5-3-4-6-17(13)23-2)18(22)21(20-12)15-9-7-14(19)8-10-15/h3-11H,1-2H3/b16-11+
InChIKeyRZPKMKMSRNSOGN-LFIBNONCSA-N
XLogP4.15
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.15
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-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 132787258) is (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is RZPKMKMSRNSOGN-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12-16(11-13-5-3-4-6-17(13)23-2)18(22)21(20-12)15-9-7-14(19)8-10-15/h3-11H,1-2H3/b16-11+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 326.78 g/mol, XLogP of 4.15, 3 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-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 132787258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).